3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene

C44H28 — CID 123868192

IUPAC3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene
SMILESc1ccc(-c2ccc3ccc4c5cc(-c6ccc7cc(-c8ccc9ccccc9c8)ccc7c6)ccc5ccc4c3c2)cc1
InChIInChI=1S/C44H28/c1-2-6-29(7-3-1)39-14-11-31-20-23-42-41(43(31)27-39)22-21-32-12-15-40(28-44(32)42)38-19-18-36-25-35(16-17-37(36)26-38)34-13-10-30-8-4-5-9-33(30)24-34/h1-28H
InChIKeyQDORUAFNUCVLGD-UHFFFAOYSA-N
MW556.71 g/mol
LogP12.45
Rot. Bonds3

About 3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene

3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene (PubChem CID 123868192) has the molecular formula C44H28 and a molecular weight of 556.71 g/mol. Its IUPAC name is 3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene.

Molecular Properties

Compound Name3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene
PubChem CID123868192
Molecular FormulaC44H28
Molecular Weight556.71 g/mol
Exact Mass556.22
IUPAC Name3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene
SMILESc1ccc(-c2ccc3ccc4c5cc(-c6ccc7cc(-c8ccc9ccccc9c8)ccc7c6)ccc5ccc4c3c2)cc1
InChIInChI=1S/C44H28/c1-2-6-29(7-3-1)39-14-11-31-20-23-42-41(43(31)27-39)22-21-32-12-15-40(28-44(32)42)38-19-18-36-25-35(16-17-37(36)26-38)34-13-10-30-8-4-5-9-33(30)24-34/h1-28H
InChIKeyQDORUAFNUCVLGD-UHFFFAOYSA-N
XLogP12.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 512.45
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-chrysen-3-yl-9-phenylchrysene
CID 140818401
2-(4-naphthalen-2-ylphenyl)-7-[7-(4-phenylphenyl)phenanthren-2-yl]phenanthrene
CID 59629194
3,9-bis(3,5-diphenylphenyl)chrysene
CID 123616351
2-naphthalen-2-yl-6,9,10-triphenylanthracene
CID 59342692
2-naphthalen-2-yl-7-(4-naphthalen-2-ylphenyl)-9-phenylphenanthrene
CID 59638827
ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene
CID 144660008
3-phenylbenzo[a]anthracene
CID 59412661
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
9-naphthalen-2-yl-10-phenyl-2,6-bis(4-phenylphenyl)anthracene
CID 123814094
2,6-dinaphthalen-2-yl-9,10-diphenylanthracene;9,10-dinaphthalen-2-yl-2,6-diphenylanthracene;2,6,9,10-tetraphenylanthracene
CID 158610723
3-naphthalen-2-yl-9-pyren-2-ylchrysene
CID 140818399

Frequently Asked Questions

What is the IUPAC name of 3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene?
The IUPAC name of 3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene (CID 123868192) is 3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene.
What is the SMILES notation for 3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene?
The canonical SMILES for 3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene is c1ccc(-c2ccc3ccc4c5cc(-c6ccc7cc(-c8ccc9ccccc9c8)ccc7c6)ccc5ccc4c3c2)cc1.
What is the InChIKey of 3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene?
The InChIKey is QDORUAFNUCVLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28/c1-2-6-29(7-3-1)39-14-11-31-20-23-42-41(43(31)27-39)22-21-32-12-15-40(28-44(32)42)38-19-18-36-25-35(16-17-37(36)26-38)34-13-10-30-8-4-5-9-33(30)24-34/h1-28H.
What are the key properties of 3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene?
3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene has a molecular weight of 556.71 g/mol, XLogP of 12.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene is sourced from PubChem (CID 123868192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).