9-[2-[4-[3-(7-isocyanodibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole

C52H31N5S — CID 172500455

About 9-[2-[4-[3-(7-isocyanodibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole

9-[2-[4-[3-(7-isocyanodibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole (PubChem CID 172500455) has the molecular formula C52H31N5S and a molecular weight of 757.92 g/mol. Its IUPAC name is 9-[2-[4-[3-(7-isocyanodibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole.

Molecular Properties

• Compound Name: 9-[2-[4-[3-(7-isocyanodibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
• PubChem CID: 172500455
• Molecular Formula: C52H31N5S
• Molecular Weight: 757.92 g/mol
• Exact Mass: 757.23
• IUPAC Name: 9-[2-[4-[3-(7-isocyanodibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)sc1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5-n5c6ccccc6c6ccccc65)n4)c3)cccc12
• InChI: InChI=1S/C52H31N5S/c1-53-38-27-29-42-43-23-13-22-39(49(43)58-48(42)32-38)36-18-12-19-37(30-36)51-54-50(34-16-6-3-7-17-34)55-52(56-51)44-28-26-35(33-14-4-2-5-15-33)31-47(44)57-45-24-10-8-20-40(45)41-21-9-11-25-46(41)57/h2-32H
• InChIKey: WKZNUIQJLOCDEC-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 47.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.92
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-[3-(7-isocyanodibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole?

The IUPAC name of 9-[2-[4-[3-(7-isocyanodibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole (CID 172500455) is 9-[2-[4-[3-(7-isocyanodibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole.

What is the SMILES notation for 9-[2-[4-[3-(7-isocyanodibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole?

The canonical SMILES for 9-[2-[4-[3-(7-isocyanodibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole is [C-]#[N+]c1ccc2c(c1)sc1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5-n5c6ccccc6c6ccccc65)n4)c3)cccc12.

What is the InChIKey of 9-[2-[4-[3-(7-isocyanodibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole?

The InChIKey is WKZNUIQJLOCDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N5S/c1-53-38-27-29-42-43-23-13-22-39(49(43)58-48(42)32-38)36-18-12-19-37(30-36)51-54-50(34-16-6-3-7-17-34)55-52(56-51)44-28-26-35(33-14-4-2-5-15-33)31-47(44)57-45-24-10-8-20-40(45)41-21-9-11-25-46(41)57/h2-32H.

What are the key properties of 9-[2-[4-[3-(7-isocyanodibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole?

9-[2-[4-[3-(7-isocyanodibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole has a molecular weight of 757.92 g/mol, XLogP of 14.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[4-[3-(7-isocyanodibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole is sourced from PubChem (CID 172500455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).