4-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-6-yl]naphthalene-1-carbonitrile

C49H29N5 — CID 167057024

About 4-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-6-yl]naphthalene-1-carbonitrile

4-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-6-yl]naphthalene-1-carbonitrile (PubChem CID 167057024) has the molecular formula C49H29N5 and a molecular weight of 687.81 g/mol. Its IUPAC name is 4-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-6-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-6-yl]naphthalene-1-carbonitrile
• PubChem CID: 167057024
• Molecular Formula: C49H29N5
• Molecular Weight: 687.81 g/mol
• Exact Mass: 687.24
• IUPAC Name: 4-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-6-yl]naphthalene-1-carbonitrile
• SMILES: N#Cc1ccc(-c2cc3c4cccnc4c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3ccccc23)c2ccccc12
• InChI: InChI=1S/C49H29N5/c50-30-35-24-25-40(37-20-8-7-19-36(35)37)43-29-45-41-23-12-26-51-46(41)42(28-44(45)39-22-10-9-21-38(39)43)33-17-11-18-34(27-33)49-53-47(31-13-3-1-4-14-31)52-48(54-49)32-15-5-2-6-16-32/h1-29H
• InChIKey: MNGGEFKYVFABLM-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 75.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.81
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-6-yl]naphthalene-1-carbonitrile?

The IUPAC name of 4-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-6-yl]naphthalene-1-carbonitrile (CID 167057024) is 4-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-6-yl]naphthalene-1-carbonitrile.

What is the SMILES notation for 4-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-6-yl]naphthalene-1-carbonitrile?

The canonical SMILES for 4-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-6-yl]naphthalene-1-carbonitrile is N#Cc1ccc(-c2cc3c4cccnc4c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3ccccc23)c2ccccc12.

What is the InChIKey of 4-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-6-yl]naphthalene-1-carbonitrile?

The InChIKey is MNGGEFKYVFABLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5/c50-30-35-24-25-40(37-20-8-7-19-36(35)37)43-29-45-41-23-12-26-51-46(41)42(28-44(45)39-22-10-9-21-38(39)43)33-17-11-18-34(27-33)49-53-47(31-13-3-1-4-14-31)52-48(54-49)32-15-5-2-6-16-32/h1-29H.

What are the key properties of 4-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-6-yl]naphthalene-1-carbonitrile?

4-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-6-yl]naphthalene-1-carbonitrile has a molecular weight of 687.81 g/mol, XLogP of 12.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-6-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 167057024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).