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

C37H19N5O — CID 146655621

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

9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-4'-ylcarbazole-3,6-dicarbonitrile (PubChem CID 146655621) has the molecular formula C37H19N5O and a molecular weight of 549.59 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]-4'-ylcarbazole-3,6-dicarbonitrile.

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]-4'-ylcarbazole-3,6-dicarbonitrile
• PubChem CID: 146655621
• Molecular Formula: C37H19N5O
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.16
• 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]-4'-ylcarbazole-3,6-dicarbonitrile
• SMILES: N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1cccc2c1Oc1ccccc1C21c2cccnc2-c2ncccc21
• InChI: InChI=1S/C37H19N5O/c38-20-22-12-14-30-24(18-22)25-19-23(21-39)13-15-31(25)42(30)32-10-3-7-29-36(32)43-33-11-2-1-6-26(33)37(29)27-8-4-16-40-34(27)35-28(37)9-5-17-41-35/h1-19H
• InChIKey: POEMHEDNWICDJG-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 87.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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]-4'-ylcarbazole-3,6-dicarbonitrile?

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]-4'-ylcarbazole-3,6-dicarbonitrile (CID 146655621) is 9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-4'-ylcarbazole-3,6-dicarbonitrile.

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]-4'-ylcarbazole-3,6-dicarbonitrile?

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]-4'-ylcarbazole-3,6-dicarbonitrile is N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1cccc2c1Oc1ccccc1C21c2cccnc2-c2ncccc21.

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]-4'-ylcarbazole-3,6-dicarbonitrile?

The InChIKey is POEMHEDNWICDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H19N5O/c38-20-22-12-14-30-24(18-22)25-19-23(21-39)13-15-31(25)42(30)32-10-3-7-29-36(32)43-33-11-2-1-6-26(33)37(29)27-8-4-16-40-34(27)35-28(37)9-5-17-41-35/h1-19H.

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]-4'-ylcarbazole-3,6-dicarbonitrile?

9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-4'-ylcarbazole-3,6-dicarbonitrile has a molecular weight of 549.59 g/mol, XLogP of 7.79, 1 rotatable bonds, 0 hydrogen bond donors, and 6 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]-4'-ylcarbazole-3,6-dicarbonitrile is sourced from PubChem (CID 146655621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).