5-[3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-2-(2-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole

C106H61N7S3 — CID 176615360

About 5-[3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-2-(2-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole

5-[3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-2-(2-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole (PubChem CID 176615360) has the molecular formula C106H61N7S3 and a molecular weight of 1528.90 g/mol. Its IUPAC name is 5-[3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-2-(2-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-2-(2-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 176615360
• Molecular Formula: C106H61N7S3
• Molecular Weight: 1528.90 g/mol
• Exact Mass: 1527.42
• IUPAC Name: 5-[3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-2-(2-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccc(-c4ccccc4)cc3c3c4sc5ccc(-c6ccccc6)cc5c4ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3c4sc5ccccc5c4ccc32)c1-n1c2ccc(-c3ccccc3)cc2c2c3sc4ccc(-c5ccccc5)cc4c3ccc21
• InChI: InChI=1S/C106H61N7S3/c1-107-85-62-84(106-109-104(68-35-19-7-20-36-68)108-105(110-106)69-37-21-8-22-38-69)98(111-86-49-41-70(63-25-9-2-10-26-63)59-81(86)95-89(111)53-47-77-79-57-73(66-31-15-5-16-32-66)44-55-93(79)115-102(77)95)100(113-88-51-43-72(65-29-13-4-14-30-65)61-83(88)97-91(113)52-46-76-75-39-23-24-40-92(75)114-101(76)97)99(85)112-87-50-42-71(64-27-11-3-12-28-64)60-82(87)96-90(112)54-48-78-80-58-74(67-33-17-6-18-34-67)45-56-94(80)116-103(78)96/h2-62H
• InChIKey: PJMMLRVDHLINAJ-UHFFFAOYSA-N
• XLogP: 30.15
• TPSA: 57.82 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1528.90
LogP ≤ 5	30.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-2-(2-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 5-[3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-2-(2-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole (CID 176615360) is 5-[3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-2-(2-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole.

What is the SMILES notation for 5-[3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-2-(2-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole?

The canonical SMILES for 5-[3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-2-(2-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole is [C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccc(-c4ccccc4)cc3c3c4sc5ccc(-c6ccccc6)cc5c4ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3c4sc5ccccc5c4ccc32)c1-n1c2ccc(-c3ccccc3)cc2c2c3sc4ccc(-c5ccccc5)cc4c3ccc21.

What is the InChIKey of 5-[3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-2-(2-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole?

The InChIKey is PJMMLRVDHLINAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H61N7S3/c1-107-85-62-84(106-109-104(68-35-19-7-20-36-68)108-105(110-106)69-37-21-8-22-38-69)98(111-86-49-41-70(63-25-9-2-10-26-63)59-81(86)95-89(111)53-47-77-79-57-73(66-31-15-5-16-32-66)44-55-93(79)115-102(77)95)100(113-88-51-43-72(65-29-13-4-14-30-65)61-83(88)97-91(113)52-46-76-75-39-23-24-40-92(75)114-101(76)97)99(85)112-87-50-42-71(64-27-11-3-12-28-64)60-82(87)96-90(112)54-48-78-80-58-74(67-33-17-6-18-34-67)45-56-94(80)116-103(78)96/h2-62H.

What are the key properties of 5-[3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-2-(2-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole?

5-[3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-2-(2-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 1528.90 g/mol, XLogP of 30.15, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-2-(2-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 176615360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).