6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile

C62H36N6 — CID 123176702

About 6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile

6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile (PubChem CID 123176702) has the molecular formula C62H36N6 and a molecular weight of 865.01 g/mol. Its IUPAC name is 6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile
• PubChem CID: 123176702
• Molecular Formula: C62H36N6
• Molecular Weight: 865.01 g/mol
• Exact Mass: 864.30
• IUPAC Name: 6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc4c(-c5ccccn5)c5cc(-c6ccc7c(c6)c6cc(C#N)ccc6n7-c6ccccc6)ccc5c(-c5ccccn5)c4c3)ccc1n2-c1ccccc1
• InChI: InChI=1S/C62H36N6/c1-64-44-23-29-60-52(37-44)51-34-43(22-28-59(51)68(60)46-14-6-3-7-15-46)41-20-25-48-54(36-41)62(56-17-9-11-31-66-56)47-24-19-40(35-53(47)61(48)55-16-8-10-30-65-55)42-21-27-58-50(33-42)49-32-39(38-63)18-26-57(49)67(58)45-12-4-2-5-13-45/h2-37H
• InChIKey: CSOKEKCKFOEZHV-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 63.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.01
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile?

The IUPAC name of 6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile (CID 123176702) is 6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile.

What is the SMILES notation for 6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile?

The canonical SMILES for 6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc4c(-c5ccccn5)c5cc(-c6ccc7c(c6)c6cc(C#N)ccc6n7-c6ccccc6)ccc5c(-c5ccccn5)c4c3)ccc1n2-c1ccccc1.

What is the InChIKey of 6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile?

The InChIKey is CSOKEKCKFOEZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N6/c1-64-44-23-29-60-52(37-44)51-34-43(22-28-59(51)68(60)46-14-6-3-7-15-46)41-20-25-48-54(36-41)62(56-17-9-11-31-66-56)47-24-19-40(35-53(47)61(48)55-16-8-10-30-65-55)42-21-27-58-50(33-42)49-32-39(38-63)18-26-57(49)67(58)45-12-4-2-5-13-45/h2-37H.

What are the key properties of 6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile?

6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile has a molecular weight of 865.01 g/mol, XLogP of 16.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile is sourced from PubChem (CID 123176702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).