4-(4-phenanthren-9-ylphenyl)-1,2-diphenylimidazo[4,5-i]phenanthridine

C46H29N3 — CID 139498636

IUPAC4-(4-phenanthren-9-ylphenyl)-1,2-diphenylimidazo[4,5-i]phenanthridine
SMILESc1ccc(-c2nc3c4c(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)nc5ccccc5c4ccc3n2-c2ccccc2)cc1
InChIInChI=1S/C46H29N3/c1-3-13-32(14-4-1)46-48-45-42(49(46)34-16-5-2-6-17-34)28-27-39-38-21-11-12-22-41(38)47-44(43(39)45)31-25-23-30(24-26-31)40-29-33-15-7-8-18-35(33)36-19-9-10-20-37(36)40/h1-29H
InChIKeyARHFEURFTUAAHU-UHFFFAOYSA-N
MW623.76 g/mol
LogP12.03
Rot. Bonds4

About 4-(4-phenanthren-9-ylphenyl)-1,2-diphenylimidazo[4,5-i]phenanthridine

4-(4-phenanthren-9-ylphenyl)-1,2-diphenylimidazo[4,5-i]phenanthridine (PubChem CID 139498636) has the molecular formula C46H29N3 and a molecular weight of 623.76 g/mol. Its IUPAC name is 4-(4-phenanthren-9-ylphenyl)-1,2-diphenylimidazo[4,5-i]phenanthridine.

Molecular Properties

Compound Name4-(4-phenanthren-9-ylphenyl)-1,2-diphenylimidazo[4,5-i]phenanthridine
PubChem CID139498636
Molecular FormulaC46H29N3
Molecular Weight623.76 g/mol
Exact Mass623.24
IUPAC Name4-(4-phenanthren-9-ylphenyl)-1,2-diphenylimidazo[4,5-i]phenanthridine
SMILESc1ccc(-c2nc3c4c(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)nc5ccccc5c4ccc3n2-c2ccccc2)cc1
InChIInChI=1S/C46H29N3/c1-3-13-32(14-4-1)46-48-45-42(49(46)34-16-5-2-6-17-34)28-27-39-38-21-11-12-22-41(38)47-44(43(39)45)31-25-23-30(24-26-31)40-29-33-15-7-8-18-35(33)36-19-9-10-20-37(36)40/h1-29H
InChIKeyARHFEURFTUAAHU-UHFFFAOYSA-N
XLogP12.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 512.03
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

4-[4-(3,5-diphenylphenyl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine
CID 139498588
1,2-diphenyl-4-(4-quinolin-3-ylphenyl)imidazo[4,5-i]phenanthridine
CID 139498552
4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine
CID 139498872
4-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine
CID 139498569
1,2-diphenyl-4-[4-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]imidazo[4,5-i]phenanthridine
CID 139498645
1,2-diphenyl-4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]imidazo[4,5-i]phenanthridine
CID 139498575
1,2-diphenyl-4-[4-[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]imidazo[4,5-i]phenanthridine
CID 139498536
4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine;4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine;1,2-diphenyl-4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]imidazo[4,5-i]phenanthridine
CID 161373189
4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine;4-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine;4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine
CID 162128056
4-[4-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine
CID 139499068
4-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine;1,2-diphenyl-4-[4-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]phenyl]imidazo[4,5-i]phenanthridine;1,2-diphenyl-4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]imidazo[4,5-i]phenanthridine
CID 157409017
4-[4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine
CID 139498900

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenanthren-9-ylphenyl)-1,2-diphenylimidazo[4,5-i]phenanthridine?
The IUPAC name of 4-(4-phenanthren-9-ylphenyl)-1,2-diphenylimidazo[4,5-i]phenanthridine (CID 139498636) is 4-(4-phenanthren-9-ylphenyl)-1,2-diphenylimidazo[4,5-i]phenanthridine.
What is the SMILES notation for 4-(4-phenanthren-9-ylphenyl)-1,2-diphenylimidazo[4,5-i]phenanthridine?
The canonical SMILES for 4-(4-phenanthren-9-ylphenyl)-1,2-diphenylimidazo[4,5-i]phenanthridine is c1ccc(-c2nc3c4c(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)nc5ccccc5c4ccc3n2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-phenanthren-9-ylphenyl)-1,2-diphenylimidazo[4,5-i]phenanthridine?
The InChIKey is ARHFEURFTUAAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3/c1-3-13-32(14-4-1)46-48-45-42(49(46)34-16-5-2-6-17-34)28-27-39-38-21-11-12-22-41(38)47-44(43(39)45)31-25-23-30(24-26-31)40-29-33-15-7-8-18-35(33)36-19-9-10-20-37(36)40/h1-29H.
What are the key properties of 4-(4-phenanthren-9-ylphenyl)-1,2-diphenylimidazo[4,5-i]phenanthridine?
4-(4-phenanthren-9-ylphenyl)-1,2-diphenylimidazo[4,5-i]phenanthridine has a molecular weight of 623.76 g/mol, XLogP of 12.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenanthren-9-ylphenyl)-1,2-diphenylimidazo[4,5-i]phenanthridine is sourced from PubChem (CID 139498636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).