6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine

C45H29N3 — CID 122666028

IUPAC6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5nc6ccccc6c6c5ccc5ccccc56)c4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C45H29N3/c1-3-12-30(13-4-1)31-22-24-33(25-23-31)41-29-42(48-45(47-41)34-15-5-2-6-16-34)35-17-11-18-36(28-35)44-39-27-26-32-14-7-8-19-37(32)43(39)38-20-9-10-21-40(38)46-44/h1-29H
InChIKeyMADPFVVSPPAQSW-UHFFFAOYSA-N
MW611.75 g/mol
LogP11.67
Rot. Bonds5

About 6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine

6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine (PubChem CID 122666028) has the molecular formula C45H29N3 and a molecular weight of 611.75 g/mol. Its IUPAC name is 6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine.

Molecular Properties

Compound Name6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
PubChem CID122666028
Molecular FormulaC45H29N3
Molecular Weight611.75 g/mol
Exact Mass611.24
IUPAC Name6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5nc6ccccc6c6c5ccc5ccccc56)c4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C45H29N3/c1-3-12-30(13-4-1)31-22-24-33(25-23-31)41-29-42(48-45(47-41)34-15-5-2-6-16-34)35-17-11-18-36(28-35)44-39-27-26-32-14-7-8-19-37(32)43(39)38-20-9-10-21-40(38)46-44/h1-29H
InChIKeyMADPFVVSPPAQSW-UHFFFAOYSA-N
XLogP11.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 511.67
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-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 122665637
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-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122666012
6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665289
6-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]benzo[k]phenanthridine
CID 122665219
6-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 122666039
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-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122666066
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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine?
The IUPAC name of 6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine (CID 122666028) is 6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine.
What is the SMILES notation for 6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine?
The canonical SMILES for 6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5nc6ccccc6c6c5ccc5ccccc56)c4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine?
The InChIKey is MADPFVVSPPAQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3/c1-3-12-30(13-4-1)31-22-24-33(25-23-31)41-29-42(48-45(47-41)34-15-5-2-6-16-34)35-17-11-18-36(28-35)44-39-27-26-32-14-7-8-19-37(32)43(39)38-20-9-10-21-40(38)46-44/h1-29H.
What are the key properties of 6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine?
6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine has a molecular weight of 611.75 g/mol, XLogP of 11.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122666028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).