2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylbenzo[g]quinoline

C41H27N3 — CID 139364076

IUPAC2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylbenzo[g]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5cc6ccccc6c(-c6ccccc6)c5n4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C41H27N3/c1-4-12-28(13-5-1)37-27-38(44-41(43-37)32-16-8-3-9-17-32)30-22-20-29(21-23-30)36-25-24-34-26-33-18-10-11-19-35(33)39(40(34)42-36)31-14-6-2-7-15-31/h1-27H
InChIKeyWNDASODZOUONRI-UHFFFAOYSA-N
MW561.69 g/mol
LogP10.51
Rot. Bonds5

About 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylbenzo[g]quinoline

2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylbenzo[g]quinoline (PubChem CID 139364076) has the molecular formula C41H27N3 and a molecular weight of 561.69 g/mol. Its IUPAC name is 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylbenzo[g]quinoline.

Molecular Properties

Compound Name2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylbenzo[g]quinoline
PubChem CID139364076
Molecular FormulaC41H27N3
Molecular Weight561.69 g/mol
Exact Mass561.22
IUPAC Name2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylbenzo[g]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5cc6ccccc6c(-c6ccccc6)c5n4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C41H27N3/c1-4-12-28(13-5-1)37-27-38(44-41(43-37)32-16-8-3-9-17-32)30-22-20-29(21-23-30)36-25-24-34-26-33-18-10-11-19-35(33)39(40(34)42-36)31-14-6-2-7-15-31/h1-27H
InChIKeyWNDASODZOUONRI-UHFFFAOYSA-N
XLogP10.51
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[h]quinoline
CID 129265511
4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 88557909
9-(4-anthracen-9-ylphenyl)-2,4-diphenylpyrido[3,2-h]quinazoline
CID 156574283
2-[10-(4-anthracen-9-ylphenyl)anthracen-9-yl]-9-phenyl-1,10-phenanthroline
CID 134596726
2-[4-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]phenyl]-9-phenyl-1,10-phenanthroline
CID 156545444
2-phenyl-9-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 134596728
4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine
CID 164799714
2,4-diphenyl-6-[1-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]-1,3,5-triazine
CID 129101509
4-(4-benzo[a]anthracen-12-ylphenyl)-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130263253
2-phenyl-9-[4-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline
CID 134596708
4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167249851
4-(4-chlorophenyl)-2-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine
CID 167485118

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylbenzo[g]quinoline?
The IUPAC name of 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylbenzo[g]quinoline (CID 139364076) is 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylbenzo[g]quinoline.
What is the SMILES notation for 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylbenzo[g]quinoline?
The canonical SMILES for 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylbenzo[g]quinoline is c1ccc(-c2cc(-c3ccc(-c4ccc5cc6ccccc6c(-c6ccccc6)c5n4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylbenzo[g]quinoline?
The InChIKey is WNDASODZOUONRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3/c1-4-12-28(13-5-1)37-27-38(44-41(43-37)32-16-8-3-9-17-32)30-22-20-29(21-23-30)36-25-24-34-26-33-18-10-11-19-35(33)39(40(34)42-36)31-14-6-2-7-15-31/h1-27H.
What are the key properties of 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylbenzo[g]quinoline?
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylbenzo[g]quinoline has a molecular weight of 561.69 g/mol, XLogP of 10.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylbenzo[g]quinoline is sourced from PubChem (CID 139364076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).