4,6-dimethyl-2-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-5-spiro[fluorene-9,9'-xanthene]-4-ylbenzene-1,3-dicarbonitrile

C58H36N4O — CID 118927784

About 4,6-dimethyl-2-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-5-spiro[fluorene-9,9'-xanthene]-4-ylbenzene-1,3-dicarbonitrile

4,6-dimethyl-2-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-5-spiro[fluorene-9,9'-xanthene]-4-ylbenzene-1,3-dicarbonitrile (PubChem CID 118927784) has the molecular formula C58H36N4O and a molecular weight of 804.95 g/mol. Its IUPAC name is 4,6-dimethyl-2-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-5-spiro[fluorene-9,9'-xanthene]-4-ylbenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4,6-dimethyl-2-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-5-spiro[fluorene-9,9'-xanthene]-4-ylbenzene-1,3-dicarbonitrile
• PubChem CID: 118927784
• Molecular Formula: C58H36N4O
• Molecular Weight: 804.95 g/mol
• Exact Mass: 804.29
• IUPAC Name: 4,6-dimethyl-2-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-5-spiro[fluorene-9,9'-xanthene]-4-ylbenzene-1,3-dicarbonitrile
• SMILES: Cc1c(C#N)c(-n2c3ccncc3c3cc(-c4ccccc4-c4ccccc4)ccc32)c(C#N)c(C)c1-c1cccc2c1-c1ccccc1C21c2ccccc2Oc2ccccc21
• InChI: InChI=1S/C58H36N4O/c1-35-44(32-59)57(62-51-28-27-38(31-43(51)46-34-61-30-29-52(46)62)40-18-7-6-17-39(40)37-15-4-3-5-16-37)45(33-60)36(2)55(35)42-20-14-24-50-56(42)41-19-8-9-21-47(41)58(50)48-22-10-12-25-53(48)63-54-26-13-11-23-49(54)58/h3-31,34H,1-2H3
• InChIKey: HZDWWROYTNZUKX-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 74.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.95
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-5-spiro[fluorene-9,9'-xanthene]-4-ylbenzene-1,3-dicarbonitrile?

The IUPAC name of 4,6-dimethyl-2-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-5-spiro[fluorene-9,9'-xanthene]-4-ylbenzene-1,3-dicarbonitrile (CID 118927784) is 4,6-dimethyl-2-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-5-spiro[fluorene-9,9'-xanthene]-4-ylbenzene-1,3-dicarbonitrile.

What is the SMILES notation for 4,6-dimethyl-2-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-5-spiro[fluorene-9,9'-xanthene]-4-ylbenzene-1,3-dicarbonitrile?

The canonical SMILES for 4,6-dimethyl-2-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-5-spiro[fluorene-9,9'-xanthene]-4-ylbenzene-1,3-dicarbonitrile is Cc1c(C#N)c(-n2c3ccncc3c3cc(-c4ccccc4-c4ccccc4)ccc32)c(C#N)c(C)c1-c1cccc2c1-c1ccccc1C21c2ccccc2Oc2ccccc21.

What is the InChIKey of 4,6-dimethyl-2-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-5-spiro[fluorene-9,9'-xanthene]-4-ylbenzene-1,3-dicarbonitrile?

The InChIKey is HZDWWROYTNZUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4O/c1-35-44(32-59)57(62-51-28-27-38(31-43(51)46-34-61-30-29-52(46)62)40-18-7-6-17-39(40)37-15-4-3-5-16-37)45(33-60)36(2)55(35)42-20-14-24-50-56(42)41-19-8-9-21-47(41)58(50)48-22-10-12-25-53(48)63-54-26-13-11-23-49(54)58/h3-31,34H,1-2H3.

What are the key properties of 4,6-dimethyl-2-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-5-spiro[fluorene-9,9'-xanthene]-4-ylbenzene-1,3-dicarbonitrile?

4,6-dimethyl-2-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-5-spiro[fluorene-9,9'-xanthene]-4-ylbenzene-1,3-dicarbonitrile has a molecular weight of 804.95 g/mol, XLogP of 14.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dimethyl-2-[8-(2-phenylphenyl)pyrido[4,3-b]indol-5-yl]-5-spiro[fluorene-9,9'-xanthene]-4-ylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 118927784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).