3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]quinoline

C47H31N5 — CID 169294630

IUPAC3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]quinoline
SMILESc1ccc(-c2cc(-c3cnc4ccccc4c3)nc(-c3cc(-c4ccc(-c5cccnc5)cc4)cc(-c4cccc(-c5cccnc5)c4)c3)n2)cc1
InChIInChI=1S/C47H31N5/c1-2-9-34(10-3-1)45-28-46(43-24-37-11-4-5-16-44(37)50-31-43)52-47(51-45)42-26-40(33-19-17-32(18-20-33)38-14-7-21-48-29-38)25-41(27-42)36-13-6-12-35(23-36)39-15-8-22-49-30-39/h1-31H
InChIKeyVDSZZGZWRYLQEQ-UHFFFAOYSA-N
MW665.80 g/mol
LogP11.48
Rot. Bonds7

About 3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]quinoline

3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]quinoline (PubChem CID 169294630) has the molecular formula C47H31N5 and a molecular weight of 665.80 g/mol. Its IUPAC name is 3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]quinoline.

Molecular Properties

Compound Name3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]quinoline
PubChem CID169294630
Molecular FormulaC47H31N5
Molecular Weight665.80 g/mol
Exact Mass665.26
IUPAC Name3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]quinoline
SMILESc1ccc(-c2cc(-c3cnc4ccccc4c3)nc(-c3cc(-c4ccc(-c5cccnc5)cc4)cc(-c4cccc(-c5cccnc5)c4)c3)n2)cc1
InChIInChI=1S/C47H31N5/c1-2-9-34(10-3-1)45-28-46(43-24-37-11-4-5-16-44(37)50-31-43)52-47(51-45)42-26-40(33-19-17-32(18-20-33)38-14-7-21-48-29-38)25-41(27-42)36-13-6-12-35(23-36)39-15-8-22-49-30-39/h1-31H
InChIKeyVDSZZGZWRYLQEQ-UHFFFAOYSA-N
XLogP11.48
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 121477656
4-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121384390
3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline
CID 58462308
4-(4-phenylphenyl)-2-pyridin-4-yl-6-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidine
CID 130465703
2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]pyridine;2-phenyl-4,6-bis[3-phenyl-5-(4-phenylphenyl)phenyl]pyridine;2-phenyl-4,6-bis[3-[3-(5-pyridin-3-yl-2-pyridinyl)phenyl]phenyl]pyridine
CID 159365792
2,4-diphenyl-6-[3-(4-pyridin-3-ylnaphthalen-2-yl)phenyl]pyrimidine;2,4-diphenyl-6-[3-(4-pyridin-3-ylphenyl)phenyl]pyrimidine;2,4-diphenyl-6-[3-(4-pyridin-4-ylphenyl)phenyl]pyrimidine;2-phenyl-4-(3-phenylphenyl)-6-[3-(4-pyridin-4-ylphenyl)phenyl]pyrimidine;2-phenyl-4-(3-phenylphenyl)-6-[4-(3-pyridin-4-ylphenyl)phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[3-(4-pyridin-3-ylphenyl)phenyl]pyrimidine
CID 167541800
2,4-diphenyl-6-[3-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-pyridin-3-yl-1,3,5-triazine
CID 163812765
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
2-[3,5-di(anthracen-2-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 142369921
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-[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
2,4-diphenyl-6-[3-(4-pyridin-3-ylnaphthalen-2-yl)phenyl]pyrimidine
CID 165168371

Frequently Asked Questions

What is the IUPAC name of 3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]quinoline?
The IUPAC name of 3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]quinoline (CID 169294630) is 3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]quinoline.
What is the SMILES notation for 3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]quinoline?
The canonical SMILES for 3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]quinoline is c1ccc(-c2cc(-c3cnc4ccccc4c3)nc(-c3cc(-c4ccc(-c5cccnc5)cc4)cc(-c4cccc(-c5cccnc5)c4)c3)n2)cc1.
What is the InChIKey of 3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]quinoline?
The InChIKey is VDSZZGZWRYLQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N5/c1-2-9-34(10-3-1)45-28-46(43-24-37-11-4-5-16-44(37)50-31-43)52-47(51-45)42-26-40(33-19-17-32(18-20-33)38-14-7-21-48-29-38)25-41(27-42)36-13-6-12-35(23-36)39-15-8-22-49-30-39/h1-31H.
What are the key properties of 3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]quinoline?
3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]quinoline has a molecular weight of 665.80 g/mol, XLogP of 11.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]quinoline is sourced from PubChem (CID 169294630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).