9-(1'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl)carbazole-3-carbonitrile

C48H27N5O — CID 146654399

About 9-(1'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl)carbazole-3-carbonitrile

9-(1'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl)carbazole-3-carbonitrile (PubChem CID 146654399) has the molecular formula C48H27N5O and a molecular weight of 689.78 g/mol. Its IUPAC name is 9-(1'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl)carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-(1'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl)carbazole-3-carbonitrile
• PubChem CID: 146654399
• Molecular Formula: C48H27N5O
• Molecular Weight: 689.78 g/mol
• Exact Mass: 689.22
• IUPAC Name: 9-(1'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl)carbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1ccccc1n2-c1cnc2c(c1)C1(c3ccccc3Oc3cccc(-n4c5ccccc5c5ccccc54)c31)c1cccnc1-2
• InChI: InChI=1S/C48H27N5O/c49-27-29-22-23-41-34(25-29)33-13-3-5-16-38(33)52(41)30-26-37-47(51-28-30)46-36(15-10-24-50-46)48(37)35-14-4-8-20-43(35)54-44-21-9-19-42(45(44)48)53-39-17-6-1-11-31(39)32-12-2-7-18-40(32)53/h1-26,28H
• InChIKey: MQCSBJDCYLDDRO-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 68.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.78
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(1'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl)carbazole-3-carbonitrile?

The IUPAC name of 9-(1'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl)carbazole-3-carbonitrile (CID 146654399) is 9-(1'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl)carbazole-3-carbonitrile.

What is the SMILES notation for 9-(1'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl)carbazole-3-carbonitrile?

The canonical SMILES for 9-(1'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl)carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1cnc2c(c1)C1(c3ccccc3Oc3cccc(-n4c5ccccc5c5ccccc54)c31)c1cccnc1-2.

What is the InChIKey of 9-(1'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl)carbazole-3-carbonitrile?

The InChIKey is MQCSBJDCYLDDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N5O/c49-27-29-22-23-41-34(25-29)33-13-3-5-16-38(33)52(41)30-26-37-47(51-28-30)46-36(15-10-24-50-46)48(37)35-14-4-8-20-43(35)54-44-21-9-19-42(45(44)48)53-39-17-6-1-11-31(39)32-12-2-7-18-40(32)53/h1-26,28H.

What are the key properties of 9-(1'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl)carbazole-3-carbonitrile?

9-(1'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl)carbazole-3-carbonitrile has a molecular weight of 689.78 g/mol, XLogP of 11.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl)carbazole-3-carbonitrile is sourced from PubChem (CID 146654399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).