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

C55H33N5 — CID 167057181

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

4-[6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]naphthalene-1-carbonitrile (PubChem CID 167057181) has the molecular formula C55H33N5 and a molecular weight of 763.90 g/mol. Its IUPAC name is 4-[6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]naphthalene-1-carbonitrile
• PubChem CID: 167057181
• Molecular Formula: C55H33N5
• Molecular Weight: 763.90 g/mol
• Exact Mass: 763.27
• IUPAC Name: 4-[6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]naphthalene-1-carbonitrile
• SMILES: N#Cc1ccc(-c2cc3c4ccccc4c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c4)cc3c3cccnc23)c2ccccc12
• InChI: InChI=1S/C55H33N5/c56-34-41-28-29-46(43-20-8-7-19-42(41)43)51-33-49-45-22-10-9-21-44(45)48(32-50(49)47-23-12-30-57-52(47)51)39-17-11-18-40(31-39)55-59-53(37-15-5-2-6-16-37)58-54(60-55)38-26-24-36(25-27-38)35-13-3-1-4-14-35/h1-33H
• InChIKey: SVQCWXIPAZYEOR-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 75.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.90
LogP ≤ 5	13.75
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-[6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]naphthalene-1-carbonitrile?

The IUPAC name of 4-[6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]naphthalene-1-carbonitrile (CID 167057181) is 4-[6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]naphthalene-1-carbonitrile.

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

The canonical SMILES for 4-[6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]naphthalene-1-carbonitrile is N#Cc1ccc(-c2cc3c4ccccc4c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c4)cc3c3cccnc23)c2ccccc12.

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

The InChIKey is SVQCWXIPAZYEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N5/c56-34-41-28-29-46(43-20-8-7-19-42(41)43)51-33-49-45-22-10-9-21-44(45)48(32-50(49)47-23-12-30-57-52(47)51)39-17-11-18-40(31-39)55-59-53(37-15-5-2-6-16-37)58-54(60-55)38-26-24-36(25-27-38)35-13-3-1-4-14-35/h1-33H.

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

4-[6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]naphthalene-1-carbonitrile has a molecular weight of 763.90 g/mol, XLogP of 13.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 167057181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).