5-isocyano-2,4-dimethyl-6-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-3-spiro[fluorene-9,9'-xanthene]-4-ylbenzonitrile

C58H36N4O — CID 140705074

About 5-isocyano-2,4-dimethyl-6-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-3-spiro[fluorene-9,9'-xanthene]-4-ylbenzonitrile

5-isocyano-2,4-dimethyl-6-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-3-spiro[fluorene-9,9'-xanthene]-4-ylbenzonitrile (PubChem CID 140705074) has the molecular formula C58H36N4O and a molecular weight of 804.95 g/mol. Its IUPAC name is 5-isocyano-2,4-dimethyl-6-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-3-spiro[fluorene-9,9'-xanthene]-4-ylbenzonitrile.

Molecular Properties

• Compound Name: 5-isocyano-2,4-dimethyl-6-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-3-spiro[fluorene-9,9'-xanthene]-4-ylbenzonitrile
• PubChem CID: 140705074
• Molecular Formula: C58H36N4O
• Molecular Weight: 804.95 g/mol
• Exact Mass: 804.29
• IUPAC Name: 5-isocyano-2,4-dimethyl-6-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-3-spiro[fluorene-9,9'-xanthene]-4-ylbenzonitrile
• SMILES: [C-]#[N+]c1c(C)c(-c2cccc3c2-c2ccccc2C32c3ccccc3Oc3ccccc32)c(C)c(C#N)c1-n1c2ccncc2c2cc(-c3ccccc3-c3ccccc3)ccc21
• InChI: InChI=1S/C58H36N4O/c1-35-44(33-59)57(62-50-29-28-38(32-43(50)45-34-61-31-30-51(45)62)40-19-8-7-18-39(40)37-16-5-4-6-17-37)56(60-3)36(2)54(35)42-21-15-25-49-55(42)41-20-9-10-22-46(41)58(49)47-23-11-13-26-52(47)63-53-27-14-12-24-48(53)58/h4-32,34H,1-2H3
• InChIKey: GMPBRIFFQBVLDS-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.95
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2,4-dimethyl-6-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-3-spiro[fluorene-9,9'-xanthene]-4-ylbenzonitrile?

The IUPAC name of 5-isocyano-2,4-dimethyl-6-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-3-spiro[fluorene-9,9'-xanthene]-4-ylbenzonitrile (CID 140705074) is 5-isocyano-2,4-dimethyl-6-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-3-spiro[fluorene-9,9'-xanthene]-4-ylbenzonitrile.

What is the SMILES notation for 5-isocyano-2,4-dimethyl-6-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-3-spiro[fluorene-9,9'-xanthene]-4-ylbenzonitrile?

The canonical SMILES for 5-isocyano-2,4-dimethyl-6-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-3-spiro[fluorene-9,9'-xanthene]-4-ylbenzonitrile is [C-]#[N+]c1c(C)c(-c2cccc3c2-c2ccccc2C32c3ccccc3Oc3ccccc32)c(C)c(C#N)c1-n1c2ccncc2c2cc(-c3ccccc3-c3ccccc3)ccc21.

What is the InChIKey of 5-isocyano-2,4-dimethyl-6-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-3-spiro[fluorene-9,9'-xanthene]-4-ylbenzonitrile?

The InChIKey is GMPBRIFFQBVLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4O/c1-35-44(33-59)57(62-50-29-28-38(32-43(50)45-34-61-31-30-51(45)62)40-19-8-7-18-39(40)37-16-5-4-6-17-37)56(60-3)36(2)54(35)42-21-15-25-49-55(42)41-20-9-10-22-46(41)58(49)47-23-11-13-26-52(47)63-53-27-14-12-24-48(53)58/h4-32,34H,1-2H3.

What are the key properties of 5-isocyano-2,4-dimethyl-6-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-3-spiro[fluorene-9,9'-xanthene]-4-ylbenzonitrile?

5-isocyano-2,4-dimethyl-6-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-3-spiro[fluorene-9,9'-xanthene]-4-ylbenzonitrile has a molecular weight of 804.95 g/mol, XLogP of 14.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-isocyano-2,4-dimethyl-6-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-3-spiro[fluorene-9,9'-xanthene]-4-ylbenzonitrile is sourced from PubChem (CID 140705074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).