6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine

C39H25N3 — CID 122665637

IUPAC6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
SMILESc1ccc(-c2cc(-c3cccc(-c4nc5ccccc5c5c4ccc4ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C39H25N3/c1-3-13-27(14-4-1)35-25-36(42-39(41-35)28-15-5-2-6-16-28)29-17-11-18-30(24-29)38-33-23-22-26-12-7-8-19-31(26)37(33)32-20-9-10-21-34(32)40-38/h1-25H
InChIKeyXQJXCAZCAQZOMP-UHFFFAOYSA-N
MW535.65 g/mol
LogP10.00
Rot. Bonds4

About 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine

6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine (PubChem CID 122665637) has the molecular formula C39H25N3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine.

Molecular Properties

Compound Name6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
PubChem CID122665637
Molecular FormulaC39H25N3
Molecular Weight535.65 g/mol
Exact Mass535.20
IUPAC Name6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
SMILESc1ccc(-c2cc(-c3cccc(-c4nc5ccccc5c5c4ccc4ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C39H25N3/c1-3-13-27(14-4-1)35-25-36(42-39(41-35)28-15-5-2-6-16-28)29-17-11-18-30(24-29)38-33-23-22-26-12-7-8-19-31(26)37(33)32-20-9-10-21-34(32)40-38/h1-25H
InChIKeyXQJXCAZCAQZOMP-UHFFFAOYSA-N
XLogP10.00
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 510.00
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

6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666028
6-[4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665894
6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665665
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
6-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 122666039
6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665289
6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122666012
26-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-azahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 121474885
6-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 122665638
6-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]benzo[k]phenanthridine
CID 122665219
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
6-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]benzo[k]phenanthridine
CID 118332120

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine?
The IUPAC name of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine (CID 122665637) is 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine.
What is the SMILES notation for 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine?
The canonical SMILES for 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine is c1ccc(-c2cc(-c3cccc(-c4nc5ccccc5c5c4ccc4ccccc45)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine?
The InChIKey is XQJXCAZCAQZOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3/c1-3-13-27(14-4-1)35-25-36(42-39(41-35)28-15-5-2-6-16-28)29-17-11-18-30(24-29)38-33-23-22-26-12-7-8-19-31(26)37(33)32-20-9-10-21-34(32)40-38/h1-25H.
What are the key properties of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine?
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine has a molecular weight of 535.65 g/mol, XLogP of 10.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122665637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).