2,6-di(phenanthren-9-yl)-4-(4-quinolin-8-ylphenyl)benzo[h]quinoline

C56H34N2 — CID 89137285

IUPAC2,6-di(phenanthren-9-yl)-4-(4-quinolin-8-ylphenyl)benzo[h]quinoline
SMILESc1cnc2c(-c3ccc(-c4cc(-c5cc6ccccc6c6ccccc56)nc5c4cc(-c4cc6ccccc6c6ccccc46)c4ccccc45)cc3)cccc2c1
InChIInChI=1S/C56H34N2/c1-3-17-40-38(13-1)31-50(45-21-7-5-19-43(40)45)51-33-53-49(36-28-26-35(27-29-36)42-25-11-15-37-16-12-30-57-55(37)42)34-54(58-56(53)48-24-10-9-23-47(48)51)52-32-39-14-2-4-18-41(39)44-20-6-8-22-46(44)52/h1-34H
InChIKeyFOOKXIIYEKPXRU-UHFFFAOYSA-N
MW734.90 g/mol
LogP15.22
Rot. Bonds4

About 2,6-di(phenanthren-9-yl)-4-(4-quinolin-8-ylphenyl)benzo[h]quinoline

2,6-di(phenanthren-9-yl)-4-(4-quinolin-8-ylphenyl)benzo[h]quinoline (PubChem CID 89137285) has the molecular formula C56H34N2 and a molecular weight of 734.90 g/mol. Its IUPAC name is 2,6-di(phenanthren-9-yl)-4-(4-quinolin-8-ylphenyl)benzo[h]quinoline.

Molecular Properties

Compound Name2,6-di(phenanthren-9-yl)-4-(4-quinolin-8-ylphenyl)benzo[h]quinoline
PubChem CID89137285
Molecular FormulaC56H34N2
Molecular Weight734.90 g/mol
Exact Mass734.27
IUPAC Name2,6-di(phenanthren-9-yl)-4-(4-quinolin-8-ylphenyl)benzo[h]quinoline
SMILESc1cnc2c(-c3ccc(-c4cc(-c5cc6ccccc6c6ccccc56)nc5c4cc(-c4cc6ccccc6c6ccccc46)c4ccccc45)cc3)cccc2c1
InChIInChI=1S/C56H34N2/c1-3-17-40-38(13-1)31-50(45-21-7-5-19-43(40)45)51-33-53-49(36-28-26-35(27-29-36)42-25-11-15-37-16-12-30-57-55(37)42)34-54(58-56(53)48-24-10-9-23-47(48)51)52-32-39-14-2-4-18-41(39)44-20-6-8-22-46(44)52/h1-34H
InChIKeyFOOKXIIYEKPXRU-UHFFFAOYSA-N
XLogP15.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 515.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-[3-(4-phenanthren-9-ylphenyl)-5-quinolin-8-ylphenyl]quinoline
CID 171422431
2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-(4-pyridin-2-ylphenyl)benzo[h]quinoline
CID 157088879
8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 58322534
4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline
CID 89016586
8-[5-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]-2-pyridinyl]quinoline
CID 118372253
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline
CID 89137298
2,4-di(phenanthren-9-yl)-6-(4-pyridin-2-ylphenyl)benzo[h]quinoline;2,4-di(phenanthren-9-yl)-6-(4-quinolin-2-ylphenyl)benzo[h]quinoline;2,4,6-tri(phenanthren-9-yl)benzo[h]quinoline
CID 159427722
2,4-bis(4-phenylphenyl)-6-(4-quinolin-3-ylphenyl)benzo[h]quinoline;2,4-bis(4-phenylphenyl)-6-(4-quinolin-8-ylphenyl)benzo[h]quinoline
CID 159177643
2,6-dinaphthalen-1-yl-4-(4-pyridin-2-ylphenyl)benzo[h]quinoline
CID 70958773
8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline
CID 130264267
6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline
CID 88544757
13-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 134453283

Frequently Asked Questions

What is the IUPAC name of 2,6-di(phenanthren-9-yl)-4-(4-quinolin-8-ylphenyl)benzo[h]quinoline?
The IUPAC name of 2,6-di(phenanthren-9-yl)-4-(4-quinolin-8-ylphenyl)benzo[h]quinoline (CID 89137285) is 2,6-di(phenanthren-9-yl)-4-(4-quinolin-8-ylphenyl)benzo[h]quinoline.
What is the SMILES notation for 2,6-di(phenanthren-9-yl)-4-(4-quinolin-8-ylphenyl)benzo[h]quinoline?
The canonical SMILES for 2,6-di(phenanthren-9-yl)-4-(4-quinolin-8-ylphenyl)benzo[h]quinoline is c1cnc2c(-c3ccc(-c4cc(-c5cc6ccccc6c6ccccc56)nc5c4cc(-c4cc6ccccc6c6ccccc46)c4ccccc45)cc3)cccc2c1.
What is the InChIKey of 2,6-di(phenanthren-9-yl)-4-(4-quinolin-8-ylphenyl)benzo[h]quinoline?
The InChIKey is FOOKXIIYEKPXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2/c1-3-17-40-38(13-1)31-50(45-21-7-5-19-43(40)45)51-33-53-49(36-28-26-35(27-29-36)42-25-11-15-37-16-12-30-57-55(37)42)34-54(58-56(53)48-24-10-9-23-47(48)51)52-32-39-14-2-4-18-41(39)44-20-6-8-22-46(44)52/h1-34H.
What are the key properties of 2,6-di(phenanthren-9-yl)-4-(4-quinolin-8-ylphenyl)benzo[h]quinoline?
2,6-di(phenanthren-9-yl)-4-(4-quinolin-8-ylphenyl)benzo[h]quinoline has a molecular weight of 734.90 g/mol, XLogP of 15.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(phenanthren-9-yl)-4-(4-quinolin-8-ylphenyl)benzo[h]quinoline is sourced from PubChem (CID 89137285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).