3-(6-cyanopyrido[3,4-b]indol-9-yl)-9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylpyrido[3,4-b]indole-6-carbonitrile

C47H24N8O — CID 146655753

About 3-(6-cyanopyrido[3,4-b]indol-9-yl)-9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylpyrido[3,4-b]indole-6-carbonitrile

3-(6-cyanopyrido[3,4-b]indol-9-yl)-9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylpyrido[3,4-b]indole-6-carbonitrile (PubChem CID 146655753) has the molecular formula C47H24N8O and a molecular weight of 716.76 g/mol. Its IUPAC name is 3-(6-cyanopyrido[3,4-b]indol-9-yl)-9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylpyrido[3,4-b]indole-6-carbonitrile.

Molecular Properties

• Compound Name: 3-(6-cyanopyrido[3,4-b]indol-9-yl)-9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylpyrido[3,4-b]indole-6-carbonitrile
• PubChem CID: 146655753
• Molecular Formula: C47H24N8O
• Molecular Weight: 716.76 g/mol
• Exact Mass: 716.21
• IUPAC Name: 3-(6-cyanopyrido[3,4-b]indol-9-yl)-9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylpyrido[3,4-b]indole-6-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1cc(-n3c4ccc(C#N)cc4c4ccncc43)ncc1n2-c1ccc2c(c1)C1(c3ccccc3O2)c2cccnc2-c2ncccc21
• InChI: InChI=1S/C47H24N8O/c48-23-27-10-13-39-31(19-27)30-15-18-50-25-40(30)55(39)44-22-33-32-20-28(24-49)9-12-38(32)54(41(33)26-53-44)29-11-14-43-37(21-29)47(34-5-1-2-8-42(34)56-43)35-6-3-16-51-45(35)46-36(47)7-4-17-52-46/h1-22,25-26H
• InChIKey: LXWBDJLFZHIYPL-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 118.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.76
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(6-cyanopyrido[3,4-b]indol-9-yl)-9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylpyrido[3,4-b]indole-6-carbonitrile?

The IUPAC name of 3-(6-cyanopyrido[3,4-b]indol-9-yl)-9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylpyrido[3,4-b]indole-6-carbonitrile (CID 146655753) is 3-(6-cyanopyrido[3,4-b]indol-9-yl)-9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylpyrido[3,4-b]indole-6-carbonitrile.

What is the SMILES notation for 3-(6-cyanopyrido[3,4-b]indol-9-yl)-9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylpyrido[3,4-b]indole-6-carbonitrile?

The canonical SMILES for 3-(6-cyanopyrido[3,4-b]indol-9-yl)-9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylpyrido[3,4-b]indole-6-carbonitrile is N#Cc1ccc2c(c1)c1cc(-n3c4ccc(C#N)cc4c4ccncc43)ncc1n2-c1ccc2c(c1)C1(c3ccccc3O2)c2cccnc2-c2ncccc21.

What is the InChIKey of 3-(6-cyanopyrido[3,4-b]indol-9-yl)-9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylpyrido[3,4-b]indole-6-carbonitrile?

The InChIKey is LXWBDJLFZHIYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H24N8O/c48-23-27-10-13-39-31(19-27)30-15-18-50-25-40(30)55(39)44-22-33-32-20-28(24-49)9-12-38(32)54(41(33)26-53-44)29-11-14-43-37(21-29)47(34-5-1-2-8-42(34)56-43)35-6-3-16-51-45(35)46-36(47)7-4-17-52-46/h1-22,25-26H.

What are the key properties of 3-(6-cyanopyrido[3,4-b]indol-9-yl)-9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylpyrido[3,4-b]indole-6-carbonitrile?

3-(6-cyanopyrido[3,4-b]indol-9-yl)-9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylpyrido[3,4-b]indole-6-carbonitrile has a molecular weight of 716.76 g/mol, XLogP of 9.67, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-cyanopyrido[3,4-b]indol-9-yl)-9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylpyrido[3,4-b]indole-6-carbonitrile is sourced from PubChem (CID 146655753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).