4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline

C51H34N4 — CID 171054837

IUPAC4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2cc(-c3ccc4nc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc6ccccc6c5c4c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C51H34N4/c1-5-16-36(17-6-1)47-34-48(54-51(53-47)38-18-7-2-8-19-38)39-28-32-46-45(33-39)49-43-24-14-13-15-35(43)27-31-44(49)50(52-46)37-25-29-42(30-26-37)55(40-20-9-3-10-21-40)41-22-11-4-12-23-41/h1-34H
InChIKeyDRRUTFGYNCEWJQ-UHFFFAOYSA-N
MW702.86 g/mol
LogP13.47
Rot. Bonds7

About 4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline

4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline (PubChem CID 171054837) has the molecular formula C51H34N4 and a molecular weight of 702.86 g/mol. Its IUPAC name is 4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
PubChem CID171054837
Molecular FormulaC51H34N4
Molecular Weight702.86 g/mol
Exact Mass702.28
IUPAC Name4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2cc(-c3ccc4nc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc6ccccc6c5c4c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C51H34N4/c1-5-16-36(17-6-1)47-34-48(54-51(53-47)38-18-7-2-8-19-38)39-28-32-46-45(33-39)49-43-24-14-13-15-35(43)27-31-44(49)50(52-46)37-25-29-42(30-26-37)55(40-20-9-3-10-21-40)41-22-11-4-12-23-41/h1-34H
InChIKeyDRRUTFGYNCEWJQ-UHFFFAOYSA-N
XLogP13.47
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4,6-diphenyl-2-pyridinyl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171054917
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
6-[4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665894
6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666028
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 122665637
6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665665
4-[8-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171055002
4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171055149
6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122666066
6-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine;6-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine;6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine
CID 158632556
N-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 171054886
2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 153084014

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline (CID 171054837) is 4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline is c1ccc(-c2cc(-c3ccc4nc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc6ccccc6c5c4c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline?
The InChIKey is DRRUTFGYNCEWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4/c1-5-16-36(17-6-1)47-34-48(54-51(53-47)38-18-7-2-8-19-38)39-28-32-46-45(33-39)49-43-24-14-13-15-35(43)27-31-44(49)50(52-46)37-25-29-42(30-26-37)55(40-20-9-3-10-21-40)41-22-11-4-12-23-41/h1-34H.
What are the key properties of 4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline?
4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline has a molecular weight of 702.86 g/mol, XLogP of 13.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline is sourced from PubChem (CID 171054837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).