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

C61H37N5 — CID 167057061

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

4-[4-[6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile (PubChem CID 167057061) has the molecular formula C61H37N5 and a molecular weight of 840.00 g/mol. Its IUPAC name is 4-[4-[6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile
• PubChem CID: 167057061
• Molecular Formula: C61H37N5
• Molecular Weight: 840.00 g/mol
• Exact Mass: 839.30
• IUPAC Name: 4-[4-[6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile
• SMILES: N#Cc1ccc(-c2ccc(-c3cc4c5ccccc5c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7cccc(-c8ccccc8)c7)n6)c5)cc4c4cccnc34)cc2)c2ccccc12
• InChI: InChI=1S/C61H37N5/c62-38-47-31-32-49(50-23-8-7-22-48(47)50)40-27-29-41(30-28-40)55-37-56-52-25-10-9-24-51(52)54(36-57(56)53-26-13-33-63-58(53)55)44-19-12-21-46(35-44)61-65-59(42-16-5-2-6-17-42)64-60(66-61)45-20-11-18-43(34-45)39-14-3-1-4-15-39/h1-37H
• InChIKey: AAMLUOJLVMEVAI-UHFFFAOYSA-N
• XLogP: 15.42
• TPSA: 75.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.00
LogP ≤ 5	15.42
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-[4-[6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile?

The IUPAC name of 4-[4-[6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile (CID 167057061) is 4-[4-[6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile.

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

The canonical SMILES for 4-[4-[6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile is N#Cc1ccc(-c2ccc(-c3cc4c5ccccc5c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7cccc(-c8ccccc8)c7)n6)c5)cc4c4cccnc34)cc2)c2ccccc12.

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

The InChIKey is AAMLUOJLVMEVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N5/c62-38-47-31-32-49(50-23-8-7-22-48(47)50)40-27-29-41(30-28-40)55-37-56-52-25-10-9-24-51(52)54(36-57(56)53-26-13-33-63-58(53)55)44-19-12-21-46(35-44)61-65-59(42-16-5-2-6-17-42)64-60(66-61)45-20-11-18-43(34-45)39-14-3-1-4-15-39/h1-37H.

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

4-[4-[6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile has a molecular weight of 840.00 g/mol, XLogP of 15.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile is sourced from PubChem (CID 167057061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).