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

C49H26N6O — CID 146654407

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

9-[8'-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl]carbazole-3-carbonitrile (PubChem CID 146654407) has the molecular formula C49H26N6O and a molecular weight of 714.79 g/mol. Its IUPAC name is 9-[8'-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[8'-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl]carbazole-3-carbonitrile
• PubChem CID: 146654407
• Molecular Formula: C49H26N6O
• Molecular Weight: 714.79 g/mol
• Exact Mass: 714.22
• IUPAC Name: 9-[8'-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl]carbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)Oc1cccc(-n3c4ccccc4c4cc(C#N)ccc43)c1C21c2cccnc2-c2ncccc21
• InChI: InChI=1S/C49H26N6O/c50-27-29-16-20-41-34(24-29)32-8-1-3-12-39(32)54(41)31-18-19-36-45(26-31)56-44-15-5-14-43(55-40-13-4-2-9-33(40)35-25-30(28-51)17-21-42(35)55)46(44)49(36)37-10-6-22-52-47(37)48-38(49)11-7-23-53-48/h1-26H
• InChIKey: HVABGLDQNKHNSV-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 92.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.79
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 9-[8'-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl]carbazole-3-carbonitrile (CID 146654407) is 9-[8'-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl]carbazole-3-carbonitrile.

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

The canonical SMILES for 9-[8'-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)Oc1cccc(-n3c4ccccc4c4cc(C#N)ccc43)c1C21c2cccnc2-c2ncccc21.

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

The InChIKey is HVABGLDQNKHNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H26N6O/c50-27-29-16-20-41-34(24-29)32-8-1-3-12-39(32)54(41)31-18-19-36-45(26-31)56-44-15-5-14-43(55-40-13-4-2-9-33(40)35-25-30(28-51)17-21-42(35)55)46(44)49(36)37-10-6-22-52-47(37)48-38(49)11-7-23-53-48/h1-26H.

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

9-[8'-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl]carbazole-3-carbonitrile has a molecular weight of 714.79 g/mol, XLogP of 10.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8'-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 146654407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).