5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(3-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

C65H35N7S2 — CID 170664739

About 5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(3-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(3-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 170664739) has the molecular formula C65H35N7S2 and a molecular weight of 978.18 g/mol. Its IUPAC name is 5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(3-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(3-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 170664739
• Molecular Formula: C65H35N7S2
• Molecular Weight: 978.18 g/mol
• Exact Mass: 977.24
• IUPAC Name: 5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(3-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)ccc2-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)cc3C#N)n2)c1
• InChI: InChI=1S/C65H35N7S2/c1-67-41-17-13-16-39(34-41)52-36-43(72-54-23-10-6-21-51(54)60-56(72)33-31-48-46-19-8-12-25-58(46)74-62(48)60)27-29-49(52)65-69-63(38-14-3-2-4-15-38)68-64(70-65)44-28-26-42(35-40(44)37-66)71-53-22-9-5-20-50(53)59-55(71)32-30-47-45-18-7-11-24-57(45)73-61(47)59/h2-36H
• InChIKey: AMBGDZYNGMWLCP-UHFFFAOYSA-N
• XLogP: 17.89
• TPSA: 76.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.18
LogP ≤ 5	17.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(3-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 170664739) is 5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(3-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(3-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is [C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)ccc2-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)cc3C#N)n2)c1.

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

The InChIKey is AMBGDZYNGMWLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H35N7S2/c1-67-41-17-13-16-39(34-41)52-36-43(72-54-23-10-6-21-51(54)60-56(72)33-31-48-46-19-8-12-25-58(46)74-62(48)60)27-29-49(52)65-69-63(38-14-3-2-4-15-38)68-64(70-65)44-28-26-42(35-40(44)37-66)71-53-22-9-5-20-50(53)59-55(71)32-30-47-45-18-7-11-24-57(45)73-61(47)59/h2-36H.

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

5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(3-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 978.18 g/mol, XLogP of 17.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(3-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 170664739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).