12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole

C150H78F9N9O4S2 — CID 159840085

About 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole

12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 159840085) has the molecular formula C150H78F9N9O4S2 and a molecular weight of 2305.45 g/mol. Its IUPAC name is 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
• PubChem CID: 159840085
• Molecular Formula: C150H78F9N9O4S2
• Molecular Weight: 2305.45 g/mol
• Exact Mass: 2303.55
• IUPAC Name: 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
• SMILES: [C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c(C(F)(F)F)cc2-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1.[C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(C(F)(F)F)cc2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1.[C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c(C(F)(F)F)cc2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1
• InChI: InChI=1S/2C50H26F3N3O2.C50H26F3N3S2/c1-54-29-12-10-11-28(25-29)36-26-41(56-39-18-7-3-14-31(39)33-22-24-45-47(49(33)56)35-16-5-9-20-43(35)58-45)37(50(51,52)53)27-40(36)55-38-17-6-2-13-30(38)32-21-23-44-46(48(32)55)34-15-4-8-19-42(34)57-44;1-54-29-12-10-11-28(25-29)38-26-43(56-41-18-7-3-14-31(41)35-22-24-37-33-16-5-9-20-45(33)58-49(37)47(35)56)39(50(51,52)53)27-42(38)55-40-17-6-2-13-30(40)34-21-23-36-32-15-4-8-19-44(32)57-48(36)46(34)55;1-54-29-12-10-11-28(25-29)36-26-41(56-39-18-7-3-14-31(39)33-22-24-45-47(49(33)56)35-16-5-9-20-43(35)58-45)37(50(51,52)53)27-40(36)55-38-17-6-2-13-30(38)32-21-23-44-46(48(32)55)34-15-4-8-19-42(34)57-44/h3*2-27H
• InChIKey: NOOKTTMGRKSPCV-UHFFFAOYSA-N
• XLogP: 45.69
• TPSA: 95.22 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2305.45
LogP ≤ 5	45.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole?

The IUPAC name of 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole (CID 159840085) is 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole.

What is the SMILES notation for 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole?

The canonical SMILES for 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole is [C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c(C(F)(F)F)cc2-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1.[C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(C(F)(F)F)cc2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1.[C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c(C(F)(F)F)cc2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1.

What is the InChIKey of 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole?

The InChIKey is NOOKTTMGRKSPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C50H26F3N3O2.C50H26F3N3S2/c1-54-29-12-10-11-28(25-29)36-26-41(56-39-18-7-3-14-31(39)33-22-24-45-47(49(33)56)35-16-5-9-20-43(35)58-45)37(50(51,52)53)27-40(36)55-38-17-6-2-13-30(38)32-21-23-44-46(48(32)55)34-15-4-8-19-42(34)57-44;1-54-29-12-10-11-28(25-29)38-26-43(56-41-18-7-3-14-31(41)35-22-24-37-33-16-5-9-20-45(33)58-49(37)47(35)56)39(50(51,52)53)27-42(38)55-40-17-6-2-13-30(40)34-21-23-36-32-15-4-8-19-44(32)57-48(36)46(34)55;1-54-29-12-10-11-28(25-29)36-26-41(56-39-18-7-3-14-31(39)33-22-24-45-47(49(33)56)35-16-5-9-20-43(35)58-45)37(50(51,52)53)27-40(36)55-38-17-6-2-13-30(38)32-21-23-44-46(48(32)55)34-15-4-8-19-42(34)57-44/h3*2-27H.

What are the key properties of 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole?

12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 2305.45 g/mol, XLogP of 45.69, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 159840085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).