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

C54H30N6S — CID 167057069

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

4-[12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-6-yl]naphthalene-1-carbonitrile (PubChem CID 167057069) has the molecular formula C54H30N6S and a molecular weight of 794.94 g/mol. Its IUPAC name is 4-[12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-6-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-6-yl]naphthalene-1-carbonitrile
• PubChem CID: 167057069
• Molecular Formula: C54H30N6S
• Molecular Weight: 794.94 g/mol
• Exact Mass: 794.23
• IUPAC Name: 4-[12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-6-yl]naphthalene-1-carbonitrile
• SMILES: N#Cc1ccc(-c2cc3c4cccnc4c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)sc6ccccc67)n5)c4)cc3c3cccnc23)c2ccccc12
• InChI: InChI=1S/C54H30N6S/c55-31-36-22-23-39(38-16-5-4-15-37(36)38)47-30-46-42-18-9-25-56-50(42)44(29-45(46)43-19-10-26-57-51(43)47)33-13-8-14-34(27-33)53-58-52(32-11-2-1-3-12-32)59-54(60-53)35-21-24-41-40-17-6-7-20-48(40)61-49(41)28-35/h1-30H
• InChIKey: KJFJSMHKCMTHHU-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 88.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.94
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-6-yl]naphthalene-1-carbonitrile?

The IUPAC name of 4-[12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-6-yl]naphthalene-1-carbonitrile (CID 167057069) is 4-[12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-6-yl]naphthalene-1-carbonitrile.

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

The canonical SMILES for 4-[12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-6-yl]naphthalene-1-carbonitrile is N#Cc1ccc(-c2cc3c4cccnc4c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)sc6ccccc67)n5)c4)cc3c3cccnc23)c2ccccc12.

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

The InChIKey is KJFJSMHKCMTHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N6S/c55-31-36-22-23-39(38-16-5-4-15-37(36)38)47-30-46-42-18-9-25-56-50(42)44(29-45(46)43-19-10-26-57-51(43)47)33-13-8-14-34(27-33)53-58-52(32-11-2-1-3-12-32)59-54(60-53)35-21-24-41-40-17-6-7-20-48(40)61-49(41)28-35/h1-30H.

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

4-[12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-6-yl]naphthalene-1-carbonitrile has a molecular weight of 794.94 g/mol, XLogP of 13.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-6-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 167057069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).