8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-diphenylbenzo[f]quinoline

C47H31N3 — CID 166568788

IUPAC8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-diphenylbenzo[f]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(ccc6nc(-c7ccccc7)cc(-c7ccccc7)c65)c4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H31N3/c1-5-13-33(14-6-1)41-30-43(34-15-7-2-8-16-34)48-42-28-26-39-29-38(25-27-40(39)46(41)42)32-21-23-36(24-22-32)45-31-44(35-17-9-3-10-18-35)49-47(50-45)37-19-11-4-12-20-37/h1-31H
InChIKeyOHMZNXWTYPBAIW-UHFFFAOYSA-N
MW637.79 g/mol
LogP12.18
Rot. Bonds6

About 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-diphenylbenzo[f]quinoline

8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-diphenylbenzo[f]quinoline (PubChem CID 166568788) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-diphenylbenzo[f]quinoline.

Molecular Properties

Compound Name8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-diphenylbenzo[f]quinoline
PubChem CID166568788
Molecular FormulaC47H31N3
Molecular Weight637.79 g/mol
Exact Mass637.25
IUPAC Name8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-diphenylbenzo[f]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(ccc6nc(-c7ccccc7)cc(-c7ccccc7)c65)c4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H31N3/c1-5-13-33(14-6-1)41-30-43(34-15-7-2-8-16-34)48-42-28-26-39-29-38(25-27-40(39)46(41)42)32-21-23-36(24-22-32)45-31-44(35-17-9-3-10-18-35)49-47(50-45)37-19-11-4-12-20-37/h1-31H
InChIKeyOHMZNXWTYPBAIW-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

8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline
CID 166568890
8-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]-1,3-diphenylbenzo[f]quinoline
CID 166568654
8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline
CID 166568855
8-[3-[4-(3,5-diphenylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1,3-diphenylbenzo[f]quinoline
CID 166568851
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
1-phenyl-3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
CID 146185311
1,3-diphenyl-9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]benzo[f]quinoline
CID 166569146
1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
CID 146185499
1-phenyl-3-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[f]quinoline
CID 146185379
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(4-isocyanophenyl)-3-phenylbenzo[f]quinoline
CID 166568956
1,3-diphenyl-9-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[f]quinoline
CID 166568642
3-phenyl-1-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[f]quinoline
CID 146185375

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-diphenylbenzo[f]quinoline?
The IUPAC name of 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-diphenylbenzo[f]quinoline (CID 166568788) is 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-diphenylbenzo[f]quinoline.
What is the SMILES notation for 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-diphenylbenzo[f]quinoline?
The canonical SMILES for 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-diphenylbenzo[f]quinoline is c1ccc(-c2cc(-c3ccc(-c4ccc5c(ccc6nc(-c7ccccc7)cc(-c7ccccc7)c65)c4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-diphenylbenzo[f]quinoline?
The InChIKey is OHMZNXWTYPBAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-5-13-33(14-6-1)41-30-43(34-15-7-2-8-16-34)48-42-28-26-39-29-38(25-27-40(39)46(41)42)32-21-23-36(24-22-32)45-31-44(35-17-9-3-10-18-35)49-47(50-45)37-19-11-4-12-20-37/h1-31H.
What are the key properties of 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-diphenylbenzo[f]quinoline?
8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-diphenylbenzo[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 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-diphenylbenzo[f]quinoline is sourced from PubChem (CID 166568788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).