9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-ylcarbazole-3-carbonitrile

C36H20N4O — CID 146655017

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

9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-ylcarbazole-3-carbonitrile (PubChem CID 146655017) has the molecular formula C36H20N4O and a molecular weight of 524.58 g/mol. Its IUPAC name is 9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-ylcarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-ylcarbazole-3-carbonitrile
• PubChem CID: 146655017
• Molecular Formula: C36H20N4O
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.16
• IUPAC Name: 9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-ylcarbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1ccccc1n2-c1cnc2c(c1)C1(c3ccccc3Oc3ccccc31)c1cccnc1-2
• InChI: InChI=1S/C36H20N4O/c37-20-22-15-16-31-25(18-22)24-8-1-4-12-30(24)40(31)23-19-29-35(39-21-23)34-28(11-7-17-38-34)36(29)26-9-2-5-13-32(26)41-33-14-6-3-10-27(33)36/h1-19,21H
• InChIKey: XNSWZFIBPBTRTC-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 63.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-ylcarbazole-3-carbonitrile (CID 146655017) is 9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-ylcarbazole-3-carbonitrile.

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

The canonical SMILES for 9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-ylcarbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1cnc2c(c1)C1(c3ccccc3Oc3ccccc31)c1cccnc1-2.

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

The InChIKey is XNSWZFIBPBTRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N4O/c37-20-22-15-16-31-25(18-22)24-8-1-4-12-30(24)40(31)23-19-29-35(39-21-23)34-28(11-7-17-38-34)36(29)26-9-2-5-13-32(26)41-33-14-6-3-10-27(33)36/h1-19,21H.

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

9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-ylcarbazole-3-carbonitrile has a molecular weight of 524.58 g/mol, XLogP of 7.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-ylcarbazole-3-carbonitrile is sourced from PubChem (CID 146655017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).