4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[3-[4-(3-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-b]carbazole;11-[3-[4-(4-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole

C112H63N13OS2 — CID 161361978

About 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[3-[4-(3-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-b]carbazole;11-[3-[4-(4-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole

4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[3-[4-(3-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-b]carbazole;11-[3-[4-(4-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole (PubChem CID 161361978) has the molecular formula C112H63N13OS2 and a molecular weight of 1670.96 g/mol. Its IUPAC name is 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[3-[4-(3-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-b]carbazole;11-[3-[4-(4-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[3-[4-(3-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-b]carbazole;11-[3-[4-(4-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole
• PubChem CID: 161361978
• Molecular Formula: C112H63N13OS2
• Molecular Weight: 1670.96 g/mol
• Exact Mass: 1669.47
• IUPAC Name: 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[3-[4-(3-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-b]carbazole;11-[3-[4-(4-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole
• SMILES: N#Cc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5sc6ccccc6c5cc43)n2)cc1.[C-]#[N+]c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)c3)nc3ccccc23)cc1.[C-]#[N+]c1cccc(-c2nc(-c3cccc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)c3)nc3ccccc23)c1
• InChI: InChI=1S/C39H22N4O.C39H22N4S.C34H19N5S/c1-40-26-12-8-10-24(20-26)38-30-16-2-5-17-33(30)41-39(42-38)25-11-9-13-27(21-25)43-34-18-6-3-14-28(34)31-23-37-32(22-35(31)43)29-15-4-7-19-36(29)44-37;1-40-26-19-17-24(18-20-26)38-30-13-2-5-14-33(30)41-39(42-38)25-9-8-10-27(21-25)43-34-15-6-3-11-28(34)31-23-37-32(22-35(31)43)29-12-4-7-16-36(29)44-37;35-20-21-14-16-23(17-15-21)33-36-32(22-8-2-1-3-9-22)37-34(38-33)39-28-12-6-4-10-24(28)26-19-31-27(18-29(26)39)25-11-5-7-13-30(25)40-31/h2*2-23H;1-19H
• InChIKey: VPHMPRWWPVLCBI-UHFFFAOYSA-N
• XLogP: 30.03
• TPSA: 150.67 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1670.96
LogP ≤ 5	30.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[3-[4-(3-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-b]carbazole;11-[3-[4-(4-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole?

The IUPAC name of 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[3-[4-(3-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-b]carbazole;11-[3-[4-(4-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole (CID 161361978) is 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[3-[4-(3-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-b]carbazole;11-[3-[4-(4-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole.

What is the SMILES notation for 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[3-[4-(3-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-b]carbazole;11-[3-[4-(4-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole?

The canonical SMILES for 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[3-[4-(3-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-b]carbazole;11-[3-[4-(4-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole is N#Cc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5sc6ccccc6c5cc43)n2)cc1.[C-]#[N+]c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)c3)nc3ccccc23)cc1.[C-]#[N+]c1cccc(-c2nc(-c3cccc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)c3)nc3ccccc23)c1.

What is the InChIKey of 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[3-[4-(3-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-b]carbazole;11-[3-[4-(4-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole?

The InChIKey is VPHMPRWWPVLCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4O.C39H22N4S.C34H19N5S/c1-40-26-12-8-10-24(20-26)38-30-16-2-5-17-33(30)41-39(42-38)25-11-9-13-27(21-25)43-34-18-6-3-14-28(34)31-23-37-32(22-35(31)43)29-15-4-7-19-36(29)44-37;1-40-26-19-17-24(18-20-26)38-30-13-2-5-14-33(30)41-39(42-38)25-9-8-10-27(21-25)43-34-15-6-3-11-28(34)31-23-37-32(22-35(31)43)29-12-4-7-16-36(29)44-37;35-20-21-14-16-23(17-15-21)33-36-32(22-8-2-1-3-9-22)37-34(38-33)39-28-12-6-4-10-24(28)26-19-31-27(18-29(26)39)25-11-5-7-13-30(25)40-31/h2*2-23H;1-19H.

What are the key properties of 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[3-[4-(3-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-b]carbazole;11-[3-[4-(4-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole?

4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[3-[4-(3-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-b]carbazole;11-[3-[4-(4-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 1670.96 g/mol, XLogP of 30.03, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[3-[4-(3-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-b]carbazole;11-[3-[4-(4-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 161361978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).