1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline

C47H31N3 — CID 146185499

IUPAC1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5cc(-c6ccccc6)c6c(ccc7ccccc76)n5)cc4)n3)c2)cc1
InChIInChI=1S/C47H31N3/c1-4-13-32(14-5-1)38-20-12-21-39(29-38)45-31-44(35-18-8-3-9-19-35)49-47(50-45)37-25-23-36(24-26-37)43-30-41(33-15-6-2-7-16-33)46-40-22-11-10-17-34(40)27-28-42(46)48-43/h1-31H
InChIKeyYKKVJYHNXUABGW-UHFFFAOYSA-N
MW637.79 g/mol
LogP12.18
Rot. Bonds6

About 1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline

1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline (PubChem CID 146185499) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline.

Molecular Properties

Compound Name1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
PubChem CID146185499
Molecular FormulaC47H31N3
Molecular Weight637.79 g/mol
Exact Mass637.25
IUPAC Name1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5cc(-c6ccccc6)c6c(ccc7ccccc76)n5)cc4)n3)c2)cc1
InChIInChI=1S/C47H31N3/c1-4-13-32(14-5-1)38-20-12-21-39(29-38)45-31-44(35-18-8-3-9-19-35)49-47(50-45)37-25-23-36(24-26-37)43-30-41(33-15-6-2-7-16-33)46-40-22-11-10-17-34(40)27-28-42(46)48-43/h1-31H
InChIKeyYKKVJYHNXUABGW-UHFFFAOYSA-N
XLogP12.18
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 512.18
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

1-phenyl-3-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[f]quinoline
CID 146185379
3-phenyl-1-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline
CID 146185486
1-phenyl-8-[4-[3-[4-[4-[3-(1-phenylbenzo[f]quinolin-3-yl)phenyl]phenyl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-3-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[f]quinoline
CID 138643638
3-phenyl-1-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[f]quinoline
CID 146185375
1-phenyl-3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
CID 146185311
1-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-phenylbenzo[f]quinoline
CID 146185485
8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline
CID 166568890
3-phenyl-1-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzo[f]quinoline
CID 138643926
8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline
CID 166568855
1-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoline
CID 138644120
1,3-diphenyl-9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]benzo[f]quinoline
CID 166569146
1-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylbenzo[f]quinoline
CID 146185511

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline?
The IUPAC name of 1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline (CID 146185499) is 1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline.
What is the SMILES notation for 1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline?
The canonical SMILES for 1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline is c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5cc(-c6ccccc6)c6c(ccc7ccccc76)n5)cc4)n3)c2)cc1.
What is the InChIKey of 1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline?
The InChIKey is YKKVJYHNXUABGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-4-13-32(14-5-1)38-20-12-21-39(29-38)45-31-44(35-18-8-3-9-19-35)49-47(50-45)37-25-23-36(24-26-37)43-30-41(33-15-6-2-7-16-33)46-40-22-11-10-17-34(40)27-28-42(46)48-43/h1-31H.
What are the key properties of 1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline?
1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline has a molecular weight of 637.79 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline is sourced from PubChem (CID 146185499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).