2,4-di(carbazol-9-yl)-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylbenzonitrile

C54H31N5O — CID 146656067

About 2,4-di(carbazol-9-yl)-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylbenzonitrile

2,4-di(carbazol-9-yl)-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylbenzonitrile (PubChem CID 146656067) has the molecular formula C54H31N5O and a molecular weight of 765.88 g/mol. Its IUPAC name is 2,4-di(carbazol-9-yl)-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylbenzonitrile.

Molecular Properties

• Compound Name: 2,4-di(carbazol-9-yl)-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylbenzonitrile
• PubChem CID: 146656067
• Molecular Formula: C54H31N5O
• Molecular Weight: 765.88 g/mol
• Exact Mass: 765.25
• IUPAC Name: 2,4-di(carbazol-9-yl)-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylbenzonitrile
• SMILES: N#Cc1c(-c2ccc3c(c2)C2(c4ccccc4O3)c3cccnc3-c3ncccc32)cc(-n2c3ccccc3c3ccccc32)cc1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C54H31N5O/c55-32-40-39(33-25-26-51-44(29-33)54(41-17-5-10-24-50(41)60-51)42-18-11-27-56-52(42)53-43(54)19-12-28-57-53)30-34(58-45-20-6-1-13-35(45)36-14-2-7-21-46(36)58)31-49(40)59-47-22-8-3-15-37(47)38-16-4-9-23-48(38)59/h1-31H
• InChIKey: WNWKTHGHCRXMLA-UHFFFAOYSA-N
• XLogP: 12.68
• TPSA: 68.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.88
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-di(carbazol-9-yl)-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylbenzonitrile?

The IUPAC name of 2,4-di(carbazol-9-yl)-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylbenzonitrile (CID 146656067) is 2,4-di(carbazol-9-yl)-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylbenzonitrile.

What is the SMILES notation for 2,4-di(carbazol-9-yl)-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylbenzonitrile?

The canonical SMILES for 2,4-di(carbazol-9-yl)-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylbenzonitrile is N#Cc1c(-c2ccc3c(c2)C2(c4ccccc4O3)c3cccnc3-c3ncccc32)cc(-n2c3ccccc3c3ccccc32)cc1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2,4-di(carbazol-9-yl)-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylbenzonitrile?

The InChIKey is WNWKTHGHCRXMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N5O/c55-32-40-39(33-25-26-51-44(29-33)54(41-17-5-10-24-50(41)60-51)42-18-11-27-56-52(42)53-43(54)19-12-28-57-53)30-34(58-45-20-6-1-13-35(45)36-14-2-7-21-46(36)58)31-49(40)59-47-22-8-3-15-37(47)38-16-4-9-23-48(38)59/h1-31H.

What are the key properties of 2,4-di(carbazol-9-yl)-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylbenzonitrile?

2,4-di(carbazol-9-yl)-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylbenzonitrile has a molecular weight of 765.88 g/mol, XLogP of 12.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-di(carbazol-9-yl)-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylbenzonitrile is sourced from PubChem (CID 146656067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).