2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile

C150H86N16 — CID 164971729

About 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile

2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile (PubChem CID 164971729) has the molecular formula C150H86N16 and a molecular weight of 2112.45 g/mol. Its IUPAC name is 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile.

Molecular Properties

• Compound Name: 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile
• PubChem CID: 164971729
• Molecular Formula: C150H86N16
• Molecular Weight: 2112.45 g/mol
• Exact Mass: 2110.72
• IUPAC Name: 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C56H32N6.C50H29N5.C44H25N5/c1-58-52-53(59-44-26-10-2-18-35(44)36-19-3-11-27-45(36)59)43(34-57)54(60-46-28-12-4-20-37(46)38-21-5-13-29-47(38)60)56(62-50-32-16-8-24-41(50)42-25-9-17-33-51(42)62)55(52)61-48-30-14-6-22-39(48)40-23-7-15-31-49(40)61;1-52-47-46(32-17-3-2-4-18-32)39(31-51)48(53-40-25-11-5-19-33(40)34-20-6-12-26-41(34)53)50(55-44-29-15-9-23-37(44)38-24-10-16-30-45(38)55)49(47)54-42-27-13-7-21-35(42)36-22-8-14-28-43(36)54;1-46-43-42(48-37-22-10-4-16-30(37)31-17-5-11-23-38(31)48)26-41(47-35-20-8-2-14-28(35)29-15-3-9-21-36(29)47)34(27-45)44(43)49-39-24-12-6-18-32(39)33-19-7-13-25-40(33)49/h2-33H;2-30H;2-26H
• InChIKey: DFEJMDVZKRBUPD-UHFFFAOYSA-N
• XLogP: 38.97
• TPSA: 133.75 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2112.45
LogP ≤ 5	38.97
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 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile?

The IUPAC name of 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile (CID 164971729) is 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile.

What is the SMILES notation for 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile?

The canonical SMILES for 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile?

The InChIKey is DFEJMDVZKRBUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N6.C50H29N5.C44H25N5/c1-58-52-53(59-44-26-10-2-18-35(44)36-19-3-11-27-45(36)59)43(34-57)54(60-46-28-12-4-20-37(46)38-21-5-13-29-47(38)60)56(62-50-32-16-8-24-41(50)42-25-9-17-33-51(42)62)55(52)61-48-30-14-6-22-39(48)40-23-7-15-31-49(40)61;1-52-47-46(32-17-3-2-4-18-32)39(31-51)48(53-40-25-11-5-19-33(40)34-20-6-12-26-41(34)53)50(55-44-29-15-9-23-37(44)38-24-10-16-30-45(38)55)49(47)54-42-27-13-7-21-35(42)36-22-8-14-28-43(36)54;1-46-43-42(48-37-22-10-4-16-30(37)31-17-5-11-23-38(31)48)26-41(47-35-20-8-2-14-28(35)29-15-3-9-21-36(29)47)34(27-45)44(43)49-39-24-12-6-18-32(39)33-19-7-13-25-40(33)49/h2-33H;2-30H;2-26H.

What are the key properties of 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile?

2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile has a molecular weight of 2112.45 g/mol, XLogP of 38.97, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile is sourced from PubChem (CID 164971729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).