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

C100H57N7S3 — CID 176615583

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

5-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole (PubChem CID 176615583) has the molecular formula C100H57N7S3 and a molecular weight of 1452.81 g/mol. Its IUPAC name is 5-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 176615583
• Molecular Formula: C100H57N7S3
• Molecular Weight: 1452.81 g/mol
• Exact Mass: 1451.38
• IUPAC Name: 5-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-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(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1-n1c2ccc(-c3ccccc3)cc2c2c3sc4ccc(-c5ccccc5)cc4c3ccc21
• InChI: InChI=1S/C100H57N7S3/c1-101-79-58-78(100-103-98(63-32-16-6-17-33-63)102-99(104-100)64-34-18-7-19-35-64)92(105-81-47-40-65(59-24-8-2-9-25-59)56-76(81)90-84(105)50-45-71-74-54-67(61-28-12-4-13-29-61)42-52-87(74)109-96(71)90)94(107-80-38-22-20-37-73(80)89-83(107)49-44-70-69-36-21-23-39-86(69)108-95(70)89)93(79)106-82-48-41-66(60-26-10-3-11-27-60)57-77(82)91-85(106)51-46-72-75-55-68(62-30-14-5-15-31-62)43-53-88(75)110-97(72)91/h2-58H
• InChIKey: XQDDAZPEAIBNHF-UHFFFAOYSA-N
• XLogP: 28.49
• TPSA: 57.82 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1452.81
LogP ≤ 5	28.49
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-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 5-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole (CID 176615583) is 5-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole.

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

The canonical SMILES for 5-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-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(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1-n1c2ccc(-c3ccccc3)cc2c2c3sc4ccc(-c5ccccc5)cc4c3ccc21.

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

The InChIKey is XQDDAZPEAIBNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H57N7S3/c1-101-79-58-78(100-103-98(63-32-16-6-17-33-63)102-99(104-100)64-34-18-7-19-35-64)92(105-81-47-40-65(59-24-8-2-9-25-59)56-76(81)90-84(105)50-45-71-74-54-67(61-28-12-4-13-29-61)42-52-87(74)109-96(71)90)94(107-80-38-22-20-37-73(80)89-83(107)49-44-70-69-36-21-23-39-86(69)108-95(70)89)93(79)106-82-48-41-66(60-26-10-3-11-27-60)57-77(82)91-85(106)51-46-72-75-55-68(62-30-14-5-15-31-62)43-53-88(75)110-97(72)91/h2-58H.

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

5-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 1452.81 g/mol, XLogP of 28.49, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 176615583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).