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940280-80-8 molecular structure
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(3aS,6aS)-3,6-diphenyl-1,3a,4,6a-tetrahydropentalene

ChemBase ID: 141173
Molecular Formular: C20H18
Molecular Mass: 258.35692
Monoisotopic Mass: 258.14085058
SMILES and InChIs

SMILES:
c1ccc(cc1)C1=CC[C@H]2[C@@H]1CC=C2c1ccccc1
Canonical SMILES:
C1C=C([C@@H]2[C@H]1C(=CC2)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C20H18/c1-3-7-15(8-4-1)17-11-13-20-18(12-14-19(17)20)16-9-5-2-6-10-16/h1-12,19-20H,13-14H2/t19-,20-/m1/s1
InChIKey:
IEWYLVULSUMUEM-WOJBJXKFSA-N

Cite this record

CBID:141173 http://www.chembase.cn/molecule-141173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aS,6aS)-3,6-diphenyl-1,3a,4,6a-tetrahydropentalene
IUPAC Traditional name
(3aS,6aS)-1,4-diphenyl-3,3a,6,6a-tetrahydropentalene
Synonyms
(3aS,6aS)-1,3a,4,6a-tetrahydro-3,6-diphenylpentalene
(3aS,6aS)-3,6-Diphenyl-1,3a,4,6a-tetrahydropentalene
(3aS,6aS)-1,3a,4,6a-四氢-3,6-二苯基并环戊二烯
(3aS,6aS)-3,6-二苯基-1,3a,4,6a-四氢并环戊二烯
CAS Number
940280-80-8
MDL Number
MFCD11045471
PubChem SID
162235408
PubChem CID
16658421

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
698733 external link Add to cart Please log in.
Data Source Data ID
PubChem 16658421 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.085678  LogD (pH = 7.4) 5.085678 
Log P 5.085678  Molar Refractivity 85.8882 cm3
Polarizability 33.021942 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
104-109 °C expand Show data source
Optical Rotation
[α]22/D +451, c = 1 in chloroform expand Show data source
MSDS Link
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
2-8°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C20H18 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 698733 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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