6-chrysen-6-yl-4-naphthalen-2-yl-N-phenylcyclohexa-2,4-dien-1-amine

C40H29N — CID 170145772

IUPAC6-chrysen-6-yl-4-naphthalen-2-yl-N-phenylcyclohexa-2,4-dien-1-amine
SMILESC1=CC(Nc2ccccc2)C(c2cc3c4ccccc4ccc3c3ccccc23)C=C1c1ccc2ccccc2c1
InChIInChI=1S/C40H29N/c1-2-13-32(14-3-1)41-40-23-21-31(30-19-18-27-10-4-5-12-29(27)24-30)25-39(40)38-26-37-33-15-7-6-11-28(33)20-22-36(37)34-16-8-9-17-35(34)38/h1-26,39-41H
InChIKeyOQOAWUULARVDCW-UHFFFAOYSA-N
MW523.68 g/mol
LogP10.52
Rot. Bonds4

About 6-chrysen-6-yl-4-naphthalen-2-yl-N-phenylcyclohexa-2,4-dien-1-amine

6-chrysen-6-yl-4-naphthalen-2-yl-N-phenylcyclohexa-2,4-dien-1-amine (PubChem CID 170145772) has the molecular formula C40H29N and a molecular weight of 523.68 g/mol. Its IUPAC name is 6-chrysen-6-yl-4-naphthalen-2-yl-N-phenylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name6-chrysen-6-yl-4-naphthalen-2-yl-N-phenylcyclohexa-2,4-dien-1-amine
PubChem CID170145772
Molecular FormulaC40H29N
Molecular Weight523.68 g/mol
Exact Mass523.23
IUPAC Name6-chrysen-6-yl-4-naphthalen-2-yl-N-phenylcyclohexa-2,4-dien-1-amine
SMILESC1=CC(Nc2ccccc2)C(c2cc3c4ccccc4ccc3c3ccccc23)C=C1c1ccc2ccccc2c1
InChIInChI=1S/C40H29N/c1-2-13-32(14-3-1)41-40-23-21-31(30-19-18-27-10-4-5-12-29(27)24-30)25-39(40)38-26-37-33-15-7-6-11-28(33)20-22-36(37)34-16-8-9-17-35(34)38/h1-26,39-41H
InChIKeyOQOAWUULARVDCW-UHFFFAOYSA-N
XLogP10.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 510.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(4-chrysen-3-yl-2-phenylphenyl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-phenylaniline
CID 170140940
N-[4-chrysen-2-yl-6-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-3-dibenzofuran-4-ylaniline
CID 170137589
9-[3-(6-naphthalen-2-yl-4a,8a-dihydronaphthalen-2-yl)phenyl]phenanthrene
CID 140906445
N-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-naphthalen-1-ylaniline
CID 129301196
2-naphthalen-2-ylphenanthrene
CID 90738367
2-naphthalen-2-yl-6,12-di(phenanthren-2-yl)chrysene
CID 58511683
2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
4-naphthalen-2-yl-N-(4-naphthalen-2-ylcyclohexa-2,4-dien-1-yl)aniline
CID 70902493
2-(3-naphthalen-2-yl-5-triphenylen-2-ylphenyl)triphenylene
CID 123747688
2-(5,8-dinaphthalen-1-ylnaphthalen-2-yl)triphenylene;2-(5,8-dinaphthalen-2-ylnaphthalen-2-yl)triphenylene;2-(5-naphthalen-1-yl-8-naphthalen-2-ylnaphthalen-2-yl)triphenylene
CID 161163611
ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene
CID 144660008
3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene
CID 123868192

Frequently Asked Questions

What is the IUPAC name of 6-chrysen-6-yl-4-naphthalen-2-yl-N-phenylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 6-chrysen-6-yl-4-naphthalen-2-yl-N-phenylcyclohexa-2,4-dien-1-amine (CID 170145772) is 6-chrysen-6-yl-4-naphthalen-2-yl-N-phenylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 6-chrysen-6-yl-4-naphthalen-2-yl-N-phenylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 6-chrysen-6-yl-4-naphthalen-2-yl-N-phenylcyclohexa-2,4-dien-1-amine is C1=CC(Nc2ccccc2)C(c2cc3c4ccccc4ccc3c3ccccc23)C=C1c1ccc2ccccc2c1.
What is the InChIKey of 6-chrysen-6-yl-4-naphthalen-2-yl-N-phenylcyclohexa-2,4-dien-1-amine?
The InChIKey is OQOAWUULARVDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N/c1-2-13-32(14-3-1)41-40-23-21-31(30-19-18-27-10-4-5-12-29(27)24-30)25-39(40)38-26-37-33-15-7-6-11-28(33)20-22-36(37)34-16-8-9-17-35(34)38/h1-26,39-41H.
What are the key properties of 6-chrysen-6-yl-4-naphthalen-2-yl-N-phenylcyclohexa-2,4-dien-1-amine?
6-chrysen-6-yl-4-naphthalen-2-yl-N-phenylcyclohexa-2,4-dien-1-amine has a molecular weight of 523.68 g/mol, XLogP of 10.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chrysen-6-yl-4-naphthalen-2-yl-N-phenylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 170145772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).