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

C70H40N6S2 — CID 153432335

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

5-[2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-isocyanophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 153432335) has the molecular formula C70H40N6S2 and a molecular weight of 1029.27 g/mol. Its IUPAC name is 5-[2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-isocyanophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-isocyanophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 153432335
• Molecular Formula: C70H40N6S2
• Molecular Weight: 1029.27 g/mol
• Exact Mass: 1028.28
• IUPAC Name: 5-[2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-isocyanophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
• SMILES: [C-]#[N+]c1ccc(-c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)c(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1
• InChI: InChI=1S/C70H40N6S2/c1-71-47-32-28-42(29-33-47)45-30-36-58(75-56-24-12-8-22-52(56)64-60(75)38-34-50-48-20-10-14-26-62(48)77-66(50)64)54(40-45)46-31-37-59(55(41-46)70-73-68(43-16-4-2-5-17-43)72-69(74-70)44-18-6-3-7-19-44)76-57-25-13-9-23-53(57)65-61(76)39-35-51-49-21-11-15-27-63(49)78-67(51)65/h2-41H
• InChIKey: QEASVYFMHFEGIM-UHFFFAOYSA-N
• XLogP: 19.69
• TPSA: 52.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.27
LogP ≤ 5	19.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-isocyanophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 153432335) is 5-[2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-isocyanophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

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

The canonical SMILES for 5-[2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-isocyanophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole is [C-]#[N+]c1ccc(-c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)c(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1.

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

The InChIKey is QEASVYFMHFEGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H40N6S2/c1-71-47-32-28-42(29-33-47)45-30-36-58(75-56-24-12-8-22-52(56)64-60(75)38-34-50-48-20-10-14-26-62(48)77-66(50)64)54(40-45)46-31-37-59(55(41-46)70-73-68(43-16-4-2-5-17-43)72-69(74-70)44-18-6-3-7-19-44)76-57-25-13-9-23-53(57)65-61(76)39-35-51-49-21-11-15-27-63(49)78-67(51)65/h2-41H.

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

5-[2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-isocyanophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 1029.27 g/mol, XLogP of 19.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-isocyanophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 153432335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).