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

C53H35N3 — CID 146185485

IUPAC1-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-phenylbenzo[f]quinoline
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5cc(-c6ccccc6)nc6ccc7ccccc7c56)c4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1
InChIInChI=1S/C53H35N3/c1-4-15-36(16-5-1)40-22-12-25-43(31-40)50-35-51(56-53(55-50)45-27-13-23-41(32-45)37-17-6-2-7-18-37)44-26-14-24-42(33-44)47-34-49(39-20-8-3-9-21-39)54-48-30-29-38-19-10-11-28-46(38)52(47)48/h1-35H
InChIKeyUXDHUQJYAAJVCB-UHFFFAOYSA-N
MW713.88 g/mol
LogP13.85
Rot. Bonds7

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

1-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-phenylbenzo[f]quinoline (PubChem CID 146185485) has the molecular formula C53H35N3 and a molecular weight of 713.88 g/mol. Its IUPAC name is 1-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-phenylbenzo[f]quinoline.

Molecular Properties

Compound Name1-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-phenylbenzo[f]quinoline
PubChem CID146185485
Molecular FormulaC53H35N3
Molecular Weight713.88 g/mol
Exact Mass713.28
IUPAC Name1-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-phenylbenzo[f]quinoline
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5cc(-c6ccccc6)nc6ccc7ccccc7c56)c4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1
InChIInChI=1S/C53H35N3/c1-4-15-36(16-5-1)40-22-12-25-43(31-40)50-35-51(56-53(55-50)45-27-13-23-41(32-45)37-17-6-2-7-18-37)44-26-14-24-42(33-44)47-34-49(39-20-8-3-9-21-39)54-48-30-29-38-19-10-11-28-46(38)52(47)48/h1-35H
InChIKeyUXDHUQJYAAJVCB-UHFFFAOYSA-N
XLogP13.85
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.88
LogP ≤ 513.85
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

3-phenyl-1-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline
CID 146185486
1-phenyl-3-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[f]quinoline
CID 146185379
1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
CID 146185499
1-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylbenzo[f]quinoline
CID 146185511
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
3-phenyl-1-[3-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzo[f]quinoline
CID 138643958
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-phenyl-3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
CID 146185311
8-[3-[4-(3,5-diphenylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1,3-diphenylbenzo[f]quinoline
CID 166568851
3-phenyl-1-[3-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]benzo[f]quinoline
CID 146185541

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-phenylbenzo[f]quinoline?
The IUPAC name of 1-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-phenylbenzo[f]quinoline (CID 146185485) is 1-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-phenylbenzo[f]quinoline.
What is the SMILES notation for 1-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-phenylbenzo[f]quinoline?
The canonical SMILES for 1-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-phenylbenzo[f]quinoline is c1ccc(-c2cccc(-c3cc(-c4cccc(-c5cc(-c6ccccc6)nc6ccc7ccccc7c56)c4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1.
What is the InChIKey of 1-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-phenylbenzo[f]quinoline?
The InChIKey is UXDHUQJYAAJVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3/c1-4-15-36(16-5-1)40-22-12-25-43(31-40)50-35-51(56-53(55-50)45-27-13-23-41(32-45)37-17-6-2-7-18-37)44-26-14-24-42(33-44)47-34-49(39-20-8-3-9-21-39)54-48-30-29-38-19-10-11-28-46(38)52(47)48/h1-35H.
What are the key properties of 1-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-phenylbenzo[f]quinoline?
1-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-phenylbenzo[f]quinoline has a molecular weight of 713.88 g/mol, XLogP of 13.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-phenylbenzo[f]quinoline is sourced from PubChem (CID 146185485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).