3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline

C49H31N3 — CID 138644076

IUPAC3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cc(-c5cccc6ccccc56)nc(-c5cccc6ccccc56)n4)cc3)nc3ccc4ccccc4c23)cc1
InChIInChI=1S/C49H31N3/c1-2-12-34(13-3-1)43-30-45(50-44-29-28-35-16-6-9-21-40(35)48(43)44)36-24-26-37(27-25-36)46-31-47(41-22-10-17-32-14-4-7-19-38(32)41)52-49(51-46)42-23-11-18-33-15-5-8-20-39(33)42/h1-31H
InChIKeyOWCPQXGMICMHFE-UHFFFAOYSA-N
MW661.81 g/mol
LogP12.82
Rot. Bonds5

About 3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline

3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline (PubChem CID 138644076) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline.

Molecular Properties

Compound Name3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline
PubChem CID138644076
Molecular FormulaC49H31N3
Molecular Weight661.81 g/mol
Exact Mass661.25
IUPAC Name3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cc(-c5cccc6ccccc56)nc(-c5cccc6ccccc56)n4)cc3)nc3ccc4ccccc4c23)cc1
InChIInChI=1S/C49H31N3/c1-2-12-34(13-3-1)43-30-45(50-44-29-28-35-16-6-9-21-40(35)48(43)44)36-24-26-37(27-25-36)46-31-47(41-22-10-17-32-14-4-7-19-38(32)41)52-49(51-46)42-23-11-18-33-15-5-8-20-39(33)42/h1-31H
InChIKeyOWCPQXGMICMHFE-UHFFFAOYSA-N
XLogP12.82
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 512.82
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-[3-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline
CID 138643845
1-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline
CID 138643962
1-phenyl-3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
CID 146185311
1-[4-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline
CID 146185478
1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
CID 146185499
3-phenyl-1-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzo[f]quinoline
CID 138643749
1-phenyl-3-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[f]quinoline
CID 146185379
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
3-[4-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline
CID 146185318
1-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoline
CID 138644120
3-phenyl-1-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[f]quinoline
CID 146185375
3-(4-fluorophenyl)-1-phenylbenzo[f]quinoline
CID 17202000

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline?
The IUPAC name of 3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline (CID 138644076) is 3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline.
What is the SMILES notation for 3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline?
The canonical SMILES for 3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline is c1ccc(-c2cc(-c3ccc(-c4cc(-c5cccc6ccccc56)nc(-c5cccc6ccccc56)n4)cc3)nc3ccc4ccccc4c23)cc1.
What is the InChIKey of 3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline?
The InChIKey is OWCPQXGMICMHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-2-12-34(13-3-1)43-30-45(50-44-29-28-35-16-6-9-21-40(35)48(43)44)36-24-26-37(27-25-36)46-31-47(41-22-10-17-32-14-4-7-19-38(32)41)52-49(51-46)42-23-11-18-33-15-5-8-20-39(33)42/h1-31H.
What are the key properties of 3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline?
3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline has a molecular weight of 661.81 g/mol, XLogP of 12.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline is sourced from PubChem (CID 138644076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).