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817176-80-0 molecular structure
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7'-[bis(4-methylphenyl)phosphanyl]-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-7-ylbis(4-methylphenyl)phosphane

ChemBase ID: 142468
Molecular Formular: C45H42P2
Molecular Mass: 644.762502
Monoisotopic Mass: 644.2761746
SMILES and InChIs

SMILES:
Cc1ccc(cc1)P(c1ccc(cc1)C)c1cccc2c1C1(CC2)CCc2c1c(ccc2)P(c1ccc(cc1)C)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)P(c1cccc2c1C1(CC2)CCc2c1c(ccc2)P(c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
InChI:
InChI=1S/C45H42P2/c1-31-11-19-37(20-12-31)46(38-21-13-32(2)14-22-38)41-9-5-7-35-27-29-45(43(35)41)30-28-36-8-6-10-42(44(36)45)47(39-23-15-33(3)16-24-39)40-25-17-34(4)18-26-40/h5-26H,27-30H2,1-4H3
InChIKey:
VLIOMJFCGWZUON-UHFFFAOYSA-N

Cite this record

CBID:142468 http://www.chembase.cn/molecule-142468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7'-[bis(4-methylphenyl)phosphanyl]-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-7-ylbis(4-methylphenyl)phosphane
IUPAC Traditional name
7'-[bis(4-methylphenyl)phosphanyl]-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-7-ylbis(4-methylphenyl)phosphane
Synonyms
(R)-(+)-7,7′-Bis[di(4-methylphenyl)phosphino]-2,2′,3,3′-tetrahydro-1,1′-spirobiindene
(R)-7,7′-Bis[di(p-methylphenyl)phosphino]-1,1′-spirobiindane
(R)-Tol-SDP
(S)-(-)-7,7′-Bis[di(4-methylphenyl)phosphino]-2,2′,3,3′-tetrahydro-1,1′-spirobiindene
(S)-(-)-7,7′-Bis[di(p-methylphenyl)phosphino]-1,1′-spirobiindane
(S)-Tol-SDP
(R)-(+)-7,7′-双[二(4-甲苯基)膦基]-2,2′,3,3′-四氢-1,1′-螺二茚
(R)-7,7′-双[二(对甲基苯基)膦基]-1,1′-螺二氢茚
(S)-(-)-7,7′-双[二(4-甲苯基)膦基]-2,2′,3,3′-四氢-1,1′-螺二茚
(S)-(-)-7,7′-双[二(对甲苯基)膦基]-1,1′-螺二氢茚
CAS Number
817176-80-0
528521-87-1
MDL Number
MFCD08459345
PubChem SID
162236697
PubChem CID
11228525

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11228525 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 12.8062  LogD (pH = 7.4) 12.8062 
Log P 12.8062  Molar Refractivity 213.0859 cm3
Polarizability 78.49053 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
154-161 °C expand Show data source
156-161 °C expand Show data source
Optical Rotation
[α]22/D +220°, c = 0.5 in methylene chloride expand Show data source
[α]22/D -206°, c = 1 in chloroform expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C45H42P2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 700835 external link
Packaging
50 mg in glass bottle
Sigma Aldrich - 700827 external link
Packaging
50 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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