9-(5-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-1'-yl)carbazole-3,6-dicarbonitrile

C49H26N6O2 — CID 146655310

About 9-(5-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-1'-yl)carbazole-3,6-dicarbonitrile

9-(5-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-1'-yl)carbazole-3,6-dicarbonitrile (PubChem CID 146655310) has the molecular formula C49H26N6O2 and a molecular weight of 730.79 g/mol. Its IUPAC name is 9-(5-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-1'-yl)carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-(5-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-1'-yl)carbazole-3,6-dicarbonitrile
• PubChem CID: 146655310
• Molecular Formula: C49H26N6O2
• Molecular Weight: 730.79 g/mol
• Exact Mass: 730.21
• IUPAC Name: 9-(5-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-1'-yl)carbazole-3,6-dicarbonitrile
• SMILES: N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1cccc2c1C1(c3ccccc3O2)c2cccnc2-c2ncc(N3c4ccccc4Oc4ccccc43)cc21
• InChI: InChI=1S/C49H26N6O2/c50-26-29-18-20-37-32(23-29)33-24-30(27-51)19-21-38(33)55(37)41-13-7-17-45-46(41)49(34-9-1-4-14-42(34)56-45)35-10-8-22-52-47(35)48-36(49)25-31(28-53-48)54-39-11-2-5-15-43(39)57-44-16-6-3-12-40(44)54/h1-25,28H
• InChIKey: LDMKAPYPHGEHKS-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 99.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.79
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-(5-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-1'-yl)carbazole-3,6-dicarbonitrile?

The IUPAC name of 9-(5-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-1'-yl)carbazole-3,6-dicarbonitrile (CID 146655310) is 9-(5-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-1'-yl)carbazole-3,6-dicarbonitrile.

What is the SMILES notation for 9-(5-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-1'-yl)carbazole-3,6-dicarbonitrile?

The canonical SMILES for 9-(5-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-1'-yl)carbazole-3,6-dicarbonitrile is N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1cccc2c1C1(c3ccccc3O2)c2cccnc2-c2ncc(N3c4ccccc4Oc4ccccc43)cc21.

What is the InChIKey of 9-(5-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-1'-yl)carbazole-3,6-dicarbonitrile?

The InChIKey is LDMKAPYPHGEHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H26N6O2/c50-26-29-18-20-37-32(23-29)33-24-30(27-51)19-21-38(33)55(37)41-13-7-17-45-46(41)49(34-9-1-4-14-42(34)56-45)35-10-8-22-52-47(35)48-36(49)25-31(28-53-48)54-39-11-2-5-15-43(39)57-44-16-6-3-12-40(44)54/h1-25,28H.

What are the key properties of 9-(5-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-1'-yl)carbazole-3,6-dicarbonitrile?

9-(5-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-1'-yl)carbazole-3,6-dicarbonitrile has a molecular weight of 730.79 g/mol, XLogP of 11.36, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(5-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-1'-yl)carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 146655310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).