4-(4-benzo[c]phenanthren-5-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine

C45H29N3 — CID 130264179

IUPAC4-(4-benzo[c]phenanthren-5-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cc5ccc6ccccc6c5c5ccccc45)cc3)cc(-c3cccc(-c4cccnc4)c3)n2)cc1
InChIInChI=1S/C45H29N3/c1-2-11-33(12-3-1)45-47-42(28-43(48-45)35-14-8-13-34(26-35)37-15-9-25-46-29-37)32-22-19-31(20-23-32)41-27-36-24-21-30-10-4-5-16-38(30)44(36)40-18-7-6-17-39(40)41/h1-29H
InChIKeySBJUIGCJKYJTNS-UHFFFAOYSA-N
MW611.75 g/mol
LogP11.67
Rot. Bonds5

About 4-(4-benzo[c]phenanthren-5-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine

4-(4-benzo[c]phenanthren-5-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130264179) has the molecular formula C45H29N3 and a molecular weight of 611.75 g/mol. Its IUPAC name is 4-(4-benzo[c]phenanthren-5-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-benzo[c]phenanthren-5-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID130264179
Molecular FormulaC45H29N3
Molecular Weight611.75 g/mol
Exact Mass611.24
IUPAC Name4-(4-benzo[c]phenanthren-5-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cc5ccc6ccccc6c5c5ccccc45)cc3)cc(-c3cccc(-c4cccnc4)c3)n2)cc1
InChIInChI=1S/C45H29N3/c1-2-11-33(12-3-1)45-47-42(28-43(48-45)35-14-8-13-34(26-35)37-15-9-25-46-29-37)32-22-19-31(20-23-32)41-27-36-24-21-30-10-4-5-16-38(30)44(36)40-18-7-6-17-39(40)41/h1-29H
InChIKeySBJUIGCJKYJTNS-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

4-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130265157
4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 167411211
4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 167410665
4-(4-benzo[c]phenanthren-5-ylphenyl)-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264174
2-benzo[c]phenanthren-5-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130263855
4-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 167410684
4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477583
4-(3-naphthalen-1-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 121477404
2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 160517437
2-(3-naphthalen-2-ylphenyl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-naphthalen-2-ylphenyl)-2-(3-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 161484198
2-phenyl-4-(3-phenylphenyl)-6-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]pyrimidine
CID 165168510
4-(4-fluoranthen-3-ylphenyl)-2-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130265025

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzo[c]phenanthren-5-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-benzo[c]phenanthren-5-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (CID 130264179) is 4-(4-benzo[c]phenanthren-5-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-benzo[c]phenanthren-5-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-benzo[c]phenanthren-5-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3ccc(-c4cc5ccc6ccccc6c5c5ccccc45)cc3)cc(-c3cccc(-c4cccnc4)c3)n2)cc1.
What is the InChIKey of 4-(4-benzo[c]phenanthren-5-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is SBJUIGCJKYJTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3/c1-2-11-33(12-3-1)45-47-42(28-43(48-45)35-14-8-13-34(26-35)37-15-9-25-46-29-37)32-22-19-31(20-23-32)41-27-36-24-21-30-10-4-5-16-38(30)44(36)40-18-7-6-17-39(40)41/h1-29H.
What are the key properties of 4-(4-benzo[c]phenanthren-5-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
4-(4-benzo[c]phenanthren-5-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine 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 4-(4-benzo[c]phenanthren-5-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130264179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).