9-(3-chlorophenyl)-1,2,8,9-tetrahydrochrysene

C24H19Cl — CID 174688451

IUPAC9-(3-chlorophenyl)-1,2,8,9-tetrahydrochrysene
SMILESClc1cccc(C2C=c3c(ccc4c5c(ccc34)CCC=C5)=CC2)c1
InChIInChI=1S/C24H19Cl/c25-20-6-3-5-18(14-20)19-9-8-17-11-12-22-21-7-2-1-4-16(21)10-13-23(22)24(17)15-19/h2-3,5-8,10-15,19H,1,4,9H2
InChIKeyXEXCBPFOGYSEPM-UHFFFAOYSA-N
MW342.87 g/mol
LogP5.20
Rot. Bonds1

About 9-(3-chlorophenyl)-1,2,8,9-tetrahydrochrysene

9-(3-chlorophenyl)-1,2,8,9-tetrahydrochrysene (PubChem CID 174688451) has the molecular formula C24H19Cl and a molecular weight of 342.87 g/mol. Its IUPAC name is 9-(3-chlorophenyl)-1,2,8,9-tetrahydrochrysene.

Molecular Properties

Compound Name9-(3-chlorophenyl)-1,2,8,9-tetrahydrochrysene
PubChem CID174688451
Molecular FormulaC24H19Cl
Molecular Weight342.87 g/mol
Exact Mass342.12
IUPAC Name9-(3-chlorophenyl)-1,2,8,9-tetrahydrochrysene
SMILESClc1cccc(C2C=c3c(ccc4c5c(ccc34)CCC=C5)=CC2)c1
InChIInChI=1S/C24H19Cl/c25-20-6-3-5-18(14-20)19-9-8-17-11-12-22-21-7-2-1-4-16(21)10-13-23(22)24(17)15-19/h2-3,5-8,10-15,19H,1,4,9H2
InChIKeyXEXCBPFOGYSEPM-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.87
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 9-(3-chlorophenyl)-1,2,8,9-tetrahydrochrysene?
The IUPAC name of 9-(3-chlorophenyl)-1,2,8,9-tetrahydrochrysene (CID 174688451) is 9-(3-chlorophenyl)-1,2,8,9-tetrahydrochrysene.
What is the SMILES notation for 9-(3-chlorophenyl)-1,2,8,9-tetrahydrochrysene?
The canonical SMILES for 9-(3-chlorophenyl)-1,2,8,9-tetrahydrochrysene is Clc1cccc(C2C=c3c(ccc4c5c(ccc34)CCC=C5)=CC2)c1.
What is the InChIKey of 9-(3-chlorophenyl)-1,2,8,9-tetrahydrochrysene?
The InChIKey is XEXCBPFOGYSEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl/c25-20-6-3-5-18(14-20)19-9-8-17-11-12-22-21-7-2-1-4-16(21)10-13-23(22)24(17)15-19/h2-3,5-8,10-15,19H,1,4,9H2.
What are the key properties of 9-(3-chlorophenyl)-1,2,8,9-tetrahydrochrysene?
9-(3-chlorophenyl)-1,2,8,9-tetrahydrochrysene has a molecular weight of 342.87 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chlorophenyl)-1,2,8,9-tetrahydrochrysene is sourced from PubChem (CID 174688451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).