3-chrysen-3-yl-9-phenylchrysene

C42H26 — CID 140818401

IUPAC3-chrysen-3-yl-9-phenylchrysene
SMILESc1ccc(-c2ccc3ccc4c5cc(-c6ccc7ccc8c9ccccc9ccc8c7c6)ccc5ccc4c3c2)cc1
InChIInChI=1S/C42H26/c1-2-6-27(7-3-1)32-13-10-29-18-23-39-38(40(29)24-32)22-19-31-12-15-34(26-42(31)39)33-14-11-30-17-20-36-35-9-5-4-8-28(35)16-21-37(36)41(30)25-33/h1-26H
InChIKeySIFGCYYSQCKRLG-UHFFFAOYSA-N
MW530.67 g/mol
LogP11.94
Rot. Bonds2

About 3-chrysen-3-yl-9-phenylchrysene

3-chrysen-3-yl-9-phenylchrysene (PubChem CID 140818401) has the molecular formula C42H26 and a molecular weight of 530.67 g/mol. Its IUPAC name is 3-chrysen-3-yl-9-phenylchrysene.

Molecular Properties

Compound Name3-chrysen-3-yl-9-phenylchrysene
PubChem CID140818401
Molecular FormulaC42H26
Molecular Weight530.67 g/mol
Exact Mass530.20
IUPAC Name3-chrysen-3-yl-9-phenylchrysene
SMILESc1ccc(-c2ccc3ccc4c5cc(-c6ccc7ccc8c9ccccc9ccc8c7c6)ccc5ccc4c3c2)cc1
InChIInChI=1S/C42H26/c1-2-6-27(7-3-1)32-13-10-29-18-23-39-38(40(29)24-32)22-19-31-12-15-34(26-42(31)39)33-14-11-30-17-20-36-35-9-5-4-8-28(35)16-21-37(36)41(30)25-33/h1-26H
InChIKeySIFGCYYSQCKRLG-UHFFFAOYSA-N
XLogP11.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene
CID 123868192
N-(4-chrysen-3-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 170135838
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
3,9-bis(3,5-diphenylphenyl)chrysene
CID 123616351
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 157117117
5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 134958577
ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene
CID 144660008
2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
N,N-diphenyl-4-(6-picen-2-ylnaphthalen-2-yl)aniline
CID 58511216
2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 122416295
3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
CID 58453949

Frequently Asked Questions

What is the IUPAC name of 3-chrysen-3-yl-9-phenylchrysene?
The IUPAC name of 3-chrysen-3-yl-9-phenylchrysene (CID 140818401) is 3-chrysen-3-yl-9-phenylchrysene.
What is the SMILES notation for 3-chrysen-3-yl-9-phenylchrysene?
The canonical SMILES for 3-chrysen-3-yl-9-phenylchrysene is c1ccc(-c2ccc3ccc4c5cc(-c6ccc7ccc8c9ccccc9ccc8c7c6)ccc5ccc4c3c2)cc1.
What is the InChIKey of 3-chrysen-3-yl-9-phenylchrysene?
The InChIKey is SIFGCYYSQCKRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26/c1-2-6-27(7-3-1)32-13-10-29-18-23-39-38(40(29)24-32)22-19-31-12-15-34(26-42(31)39)33-14-11-30-17-20-36-35-9-5-4-8-28(35)16-21-37(36)41(30)25-33/h1-26H.
What are the key properties of 3-chrysen-3-yl-9-phenylchrysene?
3-chrysen-3-yl-9-phenylchrysene has a molecular weight of 530.67 g/mol, XLogP of 11.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chrysen-3-yl-9-phenylchrysene is sourced from PubChem (CID 140818401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).