3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline

C45H27N3 — CID 171459902

IUPAC3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline
SMILESc1cnc2c(-c3cc(-c4cnc5c(ccc6cccnc65)c4)cc(-c4cc5c6ccccc6ccc5c5ccccc45)c3)cccc2c1
InChIInChI=1S/C45H27N3/c1-2-12-36-28(8-1)18-19-40-38-13-3-4-14-39(38)41(26-42(36)40)34-24-32(23-33(25-34)37-15-5-9-29-10-6-20-46-43(29)37)35-22-31-17-16-30-11-7-21-47-44(30)45(31)48-27-35/h1-27H
InChIKeyGNPKTAOWXPZZGS-UHFFFAOYSA-N
MW609.73 g/mol
LogP11.79
Rot. Bonds3

About 3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline

3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline (PubChem CID 171459902) has the molecular formula C45H27N3 and a molecular weight of 609.73 g/mol. Its IUPAC name is 3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline
PubChem CID171459902
Molecular FormulaC45H27N3
Molecular Weight609.73 g/mol
Exact Mass609.22
IUPAC Name3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline
SMILESc1cnc2c(-c3cc(-c4cnc5c(ccc6cccnc65)c4)cc(-c4cc5c6ccccc6ccc5c5ccccc45)c3)cccc2c1
InChIInChI=1S/C45H27N3/c1-2-12-36-28(8-1)18-19-40-38-13-3-4-14-39(38)41(26-42(36)40)34-24-32(23-33(25-34)37-15-5-9-29-10-6-20-46-43(29)37)35-22-31-17-16-30-11-7-21-47-44(30)45(31)48-27-35/h1-27H
InChIKeyGNPKTAOWXPZZGS-UHFFFAOYSA-N
XLogP11.79
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3,8-bis(3-quinolin-6-ylphenyl)phenanthren-1-yl]-8-[3-[1-(3-quinolin-8-ylphenyl)phenanthren-3-yl]phenyl]quinoline
CID 137458731
3-[2-(3-phenanthren-3-ylphenyl)-6-quinolin-8-yl-4-pyridinyl]-1,10-phenanthroline
CID 171460024
8-[3-(4-phenanthren-9-ylphenyl)-5-quinolin-8-ylphenyl]quinoline
CID 171422431
3-[6-[3-(4-phenylphenyl)-5-quinolin-8-ylphenyl]-3-pyridinyl]-1,10-phenanthroline
CID 171459977
3-[3-(9,9-dimethylfluoren-1-yl)-5-quinolin-8-ylphenyl]-1,10-phenanthroline
CID 171459786
3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011
7-(3,5-diphenylphenyl)benzo[h]quinoline
CID 140719025
3-[4-(3-cinnolin-8-yl-5-dibenzofuran-2-ylphenyl)phenyl]-1,10-phenanthroline
CID 171459864
3-[6-(8-naphthalen-1-ylphenanthren-3-yl)naphthalen-2-yl]-1,10-phenanthroline;2-phenanthren-2-yl-4,6-di(triphenylen-2-yl)pyridine;2-phenanthren-2-yl-4,6-di(triphenylen-2-yl)pyrimidine;2-phenanthren-2-yl-4,6-di(triphenylen-2-yl)-1,3,5-triazine;2-phenanthren-2-yl-4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine;2-phenanthren-2-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 157409062
3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline
CID 171459799
4-(3-phenanthren-9-ylphenyl)-1,10-phenanthroline
CID 168853179
8-(3-quinolin-8-ylphenyl)quinoline
CID 90955641

Frequently Asked Questions

What is the IUPAC name of 3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline (CID 171459902) is 3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline is c1cnc2c(-c3cc(-c4cnc5c(ccc6cccnc65)c4)cc(-c4cc5c6ccccc6ccc5c5ccccc45)c3)cccc2c1.
What is the InChIKey of 3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline?
The InChIKey is GNPKTAOWXPZZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3/c1-2-12-36-28(8-1)18-19-40-38-13-3-4-14-39(38)41(26-42(36)40)34-24-32(23-33(25-34)37-15-5-9-29-10-6-20-46-43(29)37)35-22-31-17-16-30-11-7-21-47-44(30)45(31)48-27-35/h1-27H.
What are the key properties of 3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline?
3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline has a molecular weight of 609.73 g/mol, XLogP of 11.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 171459902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).