6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine

C44H28N4 — CID 122665289

IUPAC6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c5ccc5ccccc56)c4)cc3)cc(-c3ccccn3)n2)cc1
InChIInChI=1S/C44H28N4/c1-2-12-32(13-3-1)44-47-40(28-41(48-44)39-19-8-9-26-45-39)31-22-20-29(21-23-31)33-14-10-15-34(27-33)43-37-25-24-30-11-4-5-16-35(30)42(37)36-17-6-7-18-38(36)46-43/h1-28H
InChIKeyPGPCMNZQQDZQAR-UHFFFAOYSA-N
MW612.74 g/mol
LogP11.06
Rot. Bonds5

About 6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine

6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine (PubChem CID 122665289) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine.

Molecular Properties

Compound Name6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
PubChem CID122665289
Molecular FormulaC44H28N4
Molecular Weight612.74 g/mol
Exact Mass612.23
IUPAC Name6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c5ccc5ccccc56)c4)cc3)cc(-c3ccccn3)n2)cc1
InChIInChI=1S/C44H28N4/c1-2-12-32(13-3-1)44-47-40(28-41(48-44)39-19-8-9-26-45-39)31-22-20-29(21-23-31)33-14-10-15-34(27-33)43-37-25-24-30-11-4-5-16-35(30)42(37)36-17-6-7-18-38(36)46-43/h1-28H
InChIKeyPGPCMNZQQDZQAR-UHFFFAOYSA-N
XLogP11.06
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 122666039
6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122666066
2-[2-(4-benzo[k]phenanthridin-6-ylphenyl)-4-phenylquinazolin-7-yl]-6-[3-[3-[2-(3-phenylphenyl)-6-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 130316355
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-[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
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
6-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine;6-[3-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;6-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;6-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine;6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;6-[4-[3-[2-(3-phenylphenyl)-6-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 161411337
14-[3-[4-[2-(3-phenylphenyl)-6-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123598
6-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]benzo[k]phenanthridine
CID 122665219
6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122666012

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine?
The IUPAC name of 6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine (CID 122665289) is 6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine.
What is the SMILES notation for 6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine?
The canonical SMILES for 6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine is c1ccc(-c2nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c5ccc5ccccc56)c4)cc3)cc(-c3ccccn3)n2)cc1.
What is the InChIKey of 6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine?
The InChIKey is PGPCMNZQQDZQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4/c1-2-12-32(13-3-1)44-47-40(28-41(48-44)39-19-8-9-26-45-39)31-22-20-29(21-23-31)33-14-10-15-34(27-33)43-37-25-24-30-11-4-5-16-35(30)42(37)36-17-6-7-18-38(36)46-43/h1-28H.
What are the key properties of 6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine?
6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine has a molecular weight of 612.74 g/mol, XLogP of 11.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122665289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).