3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-carbazol-9-yl-4-isocyanobenzonitrile;5-carbazol-9-yl-2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile

C138H75N13O2S — CID 160561135

About 3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-carbazol-9-yl-4-isocyanobenzonitrile;5-carbazol-9-yl-2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile

3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-carbazol-9-yl-4-isocyanobenzonitrile;5-carbazol-9-yl-2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile (PubChem CID 160561135) has the molecular formula C138H75N13O2S and a molecular weight of 1979.27 g/mol. Its IUPAC name is 3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-carbazol-9-yl-4-isocyanobenzonitrile;5-carbazol-9-yl-2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-carbazol-9-yl-4-isocyanobenzonitrile;5-carbazol-9-yl-2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile
• PubChem CID: 160561135
• Molecular Formula: C138H75N13O2S
• Molecular Weight: 1979.27 g/mol
• Exact Mass: 1977.59
• IUPAC Name: 3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-carbazol-9-yl-4-isocyanobenzonitrile;5-carbazol-9-yl-2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc(C#N)cc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.[C-]#[N+]c1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3c4oc5ccccc5c4ccc32)c(C#N)cc1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(C#N)cc1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C50H27N5O.C50H28N4O.C38H20N4S/c1-52-39-28-46(30(29-51)26-47(39)54-42-19-9-4-14-34(42)35-15-5-10-20-43(35)54)55-44-24-22-31(53-40-17-7-2-12-32(40)33-13-3-8-18-41(33)53)27-38(44)49-45(55)25-23-37-36-16-6-11-21-48(36)56-50(37)49;1-52-49-45(53-42-23-20-34(32-12-4-2-5-13-32)28-39(42)40-29-35(21-24-43(40)53)33-14-6-3-7-15-33)26-31(30-51)27-46(49)54-41-18-10-8-17-38(41)48-44(54)25-22-37-36-16-9-11-19-47(36)55-50(37)48;1-40-29-21-34(23(22-39)20-35(29)41-30-14-6-2-10-24(30)25-11-3-7-15-31(25)41)42-32-16-8-4-13-28(32)37-33(42)19-18-27-26-12-5-9-17-36(26)43-38(27)37/h2-28H;2-29H;2-21H
• InChIKey: QZIAMTUFWRNCGL-UHFFFAOYSA-N
• XLogP: 37.51
• TPSA: 145.24 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1979.27
LogP ≤ 5	37.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-carbazol-9-yl-4-isocyanobenzonitrile;5-carbazol-9-yl-2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile?

The IUPAC name of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-carbazol-9-yl-4-isocyanobenzonitrile;5-carbazol-9-yl-2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile (CID 160561135) is 3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-carbazol-9-yl-4-isocyanobenzonitrile;5-carbazol-9-yl-2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile.

What is the SMILES notation for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-carbazol-9-yl-4-isocyanobenzonitrile;5-carbazol-9-yl-2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile?

The canonical SMILES for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-carbazol-9-yl-4-isocyanobenzonitrile;5-carbazol-9-yl-2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile is [C-]#[N+]c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc(C#N)cc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.[C-]#[N+]c1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3c4oc5ccccc5c4ccc32)c(C#N)cc1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(C#N)cc1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-carbazol-9-yl-4-isocyanobenzonitrile;5-carbazol-9-yl-2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile?

The InChIKey is QZIAMTUFWRNCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N5O.C50H28N4O.C38H20N4S/c1-52-39-28-46(30(29-51)26-47(39)54-42-19-9-4-14-34(42)35-15-5-10-20-43(35)54)55-44-24-22-31(53-40-17-7-2-12-32(40)33-13-3-8-18-41(33)53)27-38(44)49-45(55)25-23-37-36-16-6-11-21-48(36)56-50(37)49;1-52-49-45(53-42-23-20-34(32-12-4-2-5-13-32)28-39(42)40-29-35(21-24-43(40)53)33-14-6-3-7-15-33)26-31(30-51)27-46(49)54-41-18-10-8-17-38(41)48-44(54)25-22-37-36-16-9-11-19-47(36)55-50(37)48;1-40-29-21-34(23(22-39)20-35(29)41-30-14-6-2-10-24(30)25-11-3-7-15-31(25)41)42-32-16-8-4-13-28(32)37-33(42)19-18-27-26-12-5-9-17-36(26)43-38(27)37/h2-28H;2-29H;2-21H.

What are the key properties of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-carbazol-9-yl-4-isocyanobenzonitrile;5-carbazol-9-yl-2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile?

3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-carbazol-9-yl-4-isocyanobenzonitrile;5-carbazol-9-yl-2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile has a molecular weight of 1979.27 g/mol, XLogP of 37.51, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-carbazol-9-yl-4-isocyanobenzonitrile;5-carbazol-9-yl-2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile is sourced from PubChem (CID 160561135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).