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1065-80-1 molecular structure
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tridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-2(7),3,5,9(14),10,12,16(21),17,19,23(28),24,26,30(35),31,33,37,39,41,43(48),44,46-henicosaene

ChemBase ID: 127671
Molecular Formular: C48H30
Molecular Mass: 606.7518
Monoisotopic Mass: 606.23475096
SMILES and InChIs

SMILES:
c12c3c4c5c6c1C1c7c(cccc7)C6c6c(cccc6)C5c5c(cccc5)C4c4c(cccc4)C3c3c(cccc3)C2c2c1cccc2
Canonical SMILES:
c1ccc2c(c1)C1c3c4C2c2ccccc2C2c4c4c5c3C(c3c1cccc3)c1c(C5c3c(C4c4c2cccc4)cccc3)cccc1
InChI:
InChI=1S/C48H30/c1-2-14-26-25(13-1)37-27-15-3-4-16-28(27)39-31-19-7-8-20-32(31)41-34-22-10-12-24-36(34)42-35-23-11-9-21-33(35)40-30-18-6-5-17-29(30)38(26)44-43(37)45(39)47(41)48(42)46(40)44/h1-24,37-42H
InChIKey:
FYXBXZBCUROVBE-UHFFFAOYSA-N

Cite this record

CBID:127671 http://www.chembase.cn/molecule-127671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-2(7),3,5,9(14),10,12,16(21),17,19,23(28),24,26,30(35),31,33,37,39,41,43(48),44,46-henicosaene
IUPAC Systematic name
Hexabenzo[a,d,g,j,m,p]coronene
IUPAC Traditional name
tridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-2(7),3,5,9(14),10,12,16(21),17,19,23(28),24,26,30(35),31,33,37,39,41,43(48),44,46-henicosaene
Synonyms
Hexabenzocoronene
CAS Number
1065-80-1
PubChem SID
162221989
PubChem CID
66107
71308216
Chemspider ID
59495
Wikipedia Title
Hexabenzocoronene

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 11.209474  LogD (pH = 7.4) 11.209474 
Log P 11.209474  Molar Refractivity 195.9948 cm3
Polarizability 74.30854 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

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