9-[3-(3,6-diphenylcarbazol-9-yl)-2-isocyano-6-phenyldibenzofuran-4-yl]-3,6-diphenylcarbazole

C67H41N3O — CID 155617223

About 9-[3-(3,6-diphenylcarbazol-9-yl)-2-isocyano-6-phenyldibenzofuran-4-yl]-3,6-diphenylcarbazole

9-[3-(3,6-diphenylcarbazol-9-yl)-2-isocyano-6-phenyldibenzofuran-4-yl]-3,6-diphenylcarbazole (PubChem CID 155617223) has the molecular formula C67H41N3O and a molecular weight of 904.09 g/mol. Its IUPAC name is 9-[3-(3,6-diphenylcarbazol-9-yl)-2-isocyano-6-phenyldibenzofuran-4-yl]-3,6-diphenylcarbazole.

Molecular Properties

• Compound Name: 9-[3-(3,6-diphenylcarbazol-9-yl)-2-isocyano-6-phenyldibenzofuran-4-yl]-3,6-diphenylcarbazole
• PubChem CID: 155617223
• Molecular Formula: C67H41N3O
• Molecular Weight: 904.09 g/mol
• Exact Mass: 903.32
• IUPAC Name: 9-[3-(3,6-diphenylcarbazol-9-yl)-2-isocyano-6-phenyldibenzofuran-4-yl]-3,6-diphenylcarbazole
• SMILES: [C-]#[N+]c1cc2c(oc3c(-c4ccccc4)cccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C67H41N3O/c1-68-59-42-58-53-29-17-28-52(47-26-15-6-16-27-47)66(53)71-67(58)65(70-62-36-32-50(45-22-11-4-12-23-45)40-56(62)57-41-51(33-37-63(57)70)46-24-13-5-14-25-46)64(59)69-60-34-30-48(43-18-7-2-8-19-43)38-54(60)55-39-49(31-35-61(55)69)44-20-9-3-10-21-44/h2-42H
• InChIKey: WDZHZQMSPRSLNZ-UHFFFAOYSA-N
• XLogP: 18.67
• TPSA: 27.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.09
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-(3,6-diphenylcarbazol-9-yl)-2-isocyano-6-phenyldibenzofuran-4-yl]-3,6-diphenylcarbazole?

The IUPAC name of 9-[3-(3,6-diphenylcarbazol-9-yl)-2-isocyano-6-phenyldibenzofuran-4-yl]-3,6-diphenylcarbazole (CID 155617223) is 9-[3-(3,6-diphenylcarbazol-9-yl)-2-isocyano-6-phenyldibenzofuran-4-yl]-3,6-diphenylcarbazole.

What is the SMILES notation for 9-[3-(3,6-diphenylcarbazol-9-yl)-2-isocyano-6-phenyldibenzofuran-4-yl]-3,6-diphenylcarbazole?

The canonical SMILES for 9-[3-(3,6-diphenylcarbazol-9-yl)-2-isocyano-6-phenyldibenzofuran-4-yl]-3,6-diphenylcarbazole is [C-]#[N+]c1cc2c(oc3c(-c4ccccc4)cccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.

What is the InChIKey of 9-[3-(3,6-diphenylcarbazol-9-yl)-2-isocyano-6-phenyldibenzofuran-4-yl]-3,6-diphenylcarbazole?

The InChIKey is WDZHZQMSPRSLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H41N3O/c1-68-59-42-58-53-29-17-28-52(47-26-15-6-16-27-47)66(53)71-67(58)65(70-62-36-32-50(45-22-11-4-12-23-45)40-56(62)57-41-51(33-37-63(57)70)46-24-13-5-14-25-46)64(59)69-60-34-30-48(43-18-7-2-8-19-43)38-54(60)55-39-49(31-35-61(55)69)44-20-9-3-10-21-44/h2-42H.

What are the key properties of 9-[3-(3,6-diphenylcarbazol-9-yl)-2-isocyano-6-phenyldibenzofuran-4-yl]-3,6-diphenylcarbazole?

9-[3-(3,6-diphenylcarbazol-9-yl)-2-isocyano-6-phenyldibenzofuran-4-yl]-3,6-diphenylcarbazole has a molecular weight of 904.09 g/mol, XLogP of 18.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(3,6-diphenylcarbazol-9-yl)-2-isocyano-6-phenyldibenzofuran-4-yl]-3,6-diphenylcarbazole is sourced from PubChem (CID 155617223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).