8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(4-isocyanophenyl)-3-phenylbenzo[f]quinoline

C47H29N5 — CID 166568956

IUPAC8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(4-isocyanophenyl)-3-phenylbenzo[f]quinoline
SMILES[C-]#[N+]c1ccc(-c2cc(-c3ccccc3)nc3ccc4cc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)ccc4c23)cc1
InChIInChI=1S/C47H29N5/c1-48-39-25-21-32(22-26-39)41-30-43(33-11-5-2-6-12-33)49-42-28-24-38-29-37(23-27-40(38)44(41)42)31-17-19-36(20-18-31)47-51-45(34-13-7-3-8-14-34)50-46(52-47)35-15-9-4-10-16-35/h2-30H
InChIKeyUQSNLDDQCXYWPN-UHFFFAOYSA-N
MW663.78 g/mol
LogP12.13
Rot. Bonds6

About 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(4-isocyanophenyl)-3-phenylbenzo[f]quinoline

8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(4-isocyanophenyl)-3-phenylbenzo[f]quinoline (PubChem CID 166568956) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(4-isocyanophenyl)-3-phenylbenzo[f]quinoline.

Molecular Properties

Compound Name8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(4-isocyanophenyl)-3-phenylbenzo[f]quinoline
PubChem CID166568956
Molecular FormulaC47H29N5
Molecular Weight663.78 g/mol
Exact Mass663.24
IUPAC Name8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(4-isocyanophenyl)-3-phenylbenzo[f]quinoline
SMILES[C-]#[N+]c1ccc(-c2cc(-c3ccccc3)nc3ccc4cc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)ccc4c23)cc1
InChIInChI=1S/C47H29N5/c1-48-39-25-21-32(22-26-39)41-30-43(33-11-5-2-6-12-33)49-42-28-24-38-29-37(23-27-40(38)44(41)42)31-17-19-36(20-18-31)47-51-45(34-13-7-3-8-14-34)50-46(52-47)35-15-9-4-10-16-35/h2-30H
InChIKeyUQSNLDDQCXYWPN-UHFFFAOYSA-N
XLogP12.13
TPSA55.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(4-isocyanophenyl)-3-phenylbenzo[f]quinoline with MolForge

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Related Compounds

8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-diphenylbenzo[f]quinoline
CID 166568788
8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline
CID 166568890
8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline
CID 166568855
8-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]-1,3-diphenylbenzo[f]quinoline
CID 166568654
8-[3-[4-(3,5-diphenylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1,3-diphenylbenzo[f]quinoline
CID 166568851
1,3-diphenyl-9-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[f]quinoline
CID 166568642
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
1,3-diphenyl-9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]benzo[f]quinoline
CID 166569146
1-phenyl-3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
CID 146185311
3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzo[f]quinoline
CID 146185305
7-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-diphenylbenzo[f]quinoline
CID 166569171

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(4-isocyanophenyl)-3-phenylbenzo[f]quinoline?
The IUPAC name of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(4-isocyanophenyl)-3-phenylbenzo[f]quinoline (CID 166568956) is 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(4-isocyanophenyl)-3-phenylbenzo[f]quinoline.
What is the SMILES notation for 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(4-isocyanophenyl)-3-phenylbenzo[f]quinoline?
The canonical SMILES for 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(4-isocyanophenyl)-3-phenylbenzo[f]quinoline is [C-]#[N+]c1ccc(-c2cc(-c3ccccc3)nc3ccc4cc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)ccc4c23)cc1.
What is the InChIKey of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(4-isocyanophenyl)-3-phenylbenzo[f]quinoline?
The InChIKey is UQSNLDDQCXYWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c1-48-39-25-21-32(22-26-39)41-30-43(33-11-5-2-6-12-33)49-42-28-24-38-29-37(23-27-40(38)44(41)42)31-17-19-36(20-18-31)47-51-45(34-13-7-3-8-14-34)50-46(52-47)35-15-9-4-10-16-35/h2-30H.
What are the key properties of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(4-isocyanophenyl)-3-phenylbenzo[f]quinoline?
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(4-isocyanophenyl)-3-phenylbenzo[f]quinoline has a molecular weight of 663.78 g/mol, XLogP of 12.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(4-isocyanophenyl)-3-phenylbenzo[f]quinoline is sourced from PubChem (CID 166568956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).