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

C60H36N2 — CID 89137327

IUPAC4,6-di(phenanthren-9-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline
SMILESc1ccc2c(c1)cc(-c1cc3c(-c4cc5ccccc5c5ccccc45)cc(-c4ccc(-c5nc6ccccc6c6ccccc56)cc4)nc3c3ccccc13)c1ccccc12
InChIInChI=1S/C60H36N2/c1-3-17-41-39(15-1)33-52(45-21-7-5-19-43(41)45)54-35-56-55(53-34-40-16-2-4-18-42(40)44-20-6-8-22-46(44)53)36-58(62-60(56)51-27-12-10-24-48(51)54)37-29-31-38(32-30-37)59-50-26-11-9-23-47(50)49-25-13-14-28-57(49)61-59/h1-36H
InChIKeyWUSJWNSIEOGKLU-UHFFFAOYSA-N
MW784.96 g/mol
LogP16.37
Rot. Bonds4

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

4,6-di(phenanthren-9-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline (PubChem CID 89137327) has the molecular formula C60H36N2 and a molecular weight of 784.96 g/mol. Its IUPAC name is 4,6-di(phenanthren-9-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline.

Molecular Properties

Compound Name4,6-di(phenanthren-9-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline
PubChem CID89137327
Molecular FormulaC60H36N2
Molecular Weight784.96 g/mol
Exact Mass784.29
IUPAC Name4,6-di(phenanthren-9-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline
SMILESc1ccc2c(c1)cc(-c1cc3c(-c4cc5ccccc5c5ccccc45)cc(-c4ccc(-c5nc6ccccc6c6ccccc56)cc4)nc3c3ccccc13)c1ccccc12
InChIInChI=1S/C60H36N2/c1-3-17-41-39(15-1)33-52(45-21-7-5-19-43(41)45)54-35-56-55(53-34-40-16-2-4-18-42(40)44-20-6-8-22-46(44)53)36-58(62-60(56)51-27-12-10-24-48(51)54)37-29-31-38(32-30-37)59-50-26-11-9-23-47(50)49-25-13-14-28-57(49)61-59/h1-36H
InChIKeyWUSJWNSIEOGKLU-UHFFFAOYSA-N
XLogP16.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.96
LogP ≤ 516.37
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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Frequently Asked Questions

What is the IUPAC name of 4,6-di(phenanthren-9-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline?
The IUPAC name of 4,6-di(phenanthren-9-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline (CID 89137327) is 4,6-di(phenanthren-9-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline.
What is the SMILES notation for 4,6-di(phenanthren-9-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline?
The canonical SMILES for 4,6-di(phenanthren-9-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline is c1ccc2c(c1)cc(-c1cc3c(-c4cc5ccccc5c5ccccc45)cc(-c4ccc(-c5nc6ccccc6c6ccccc56)cc4)nc3c3ccccc13)c1ccccc12.
What is the InChIKey of 4,6-di(phenanthren-9-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline?
The InChIKey is WUSJWNSIEOGKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N2/c1-3-17-41-39(15-1)33-52(45-21-7-5-19-43(41)45)54-35-56-55(53-34-40-16-2-4-18-42(40)44-20-6-8-22-46(44)53)36-58(62-60(56)51-27-12-10-24-48(51)54)37-29-31-38(32-30-37)59-50-26-11-9-23-47(50)49-25-13-14-28-57(49)61-59/h1-36H.
What are the key properties of 4,6-di(phenanthren-9-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline?
4,6-di(phenanthren-9-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline has a molecular weight of 784.96 g/mol, XLogP of 16.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(phenanthren-9-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline is sourced from PubChem (CID 89137327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).