9-[5-(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]-4'-yl]carbazole-3,6-dicarbonitrile

C50H25N7O — CID 146655895

About 9-[5-(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]-4'-yl]carbazole-3,6-dicarbonitrile

9-[5-(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]-4'-yl]carbazole-3,6-dicarbonitrile (PubChem CID 146655895) has the molecular formula C50H25N7O and a molecular weight of 739.80 g/mol. Its IUPAC name is 9-[5-(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]-4'-yl]carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[5-(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]-4'-yl]carbazole-3,6-dicarbonitrile
• PubChem CID: 146655895
• Molecular Formula: C50H25N7O
• Molecular Weight: 739.80 g/mol
• Exact Mass: 739.21
• IUPAC Name: 9-[5-(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]-4'-yl]carbazole-3,6-dicarbonitrile
• SMILES: N#Cc1ccc2c(c1)c1ccccc1n2-c1cnc2c(c1)C1(c3ccccc3Oc3c(-n4c5ccc(C#N)cc5c5cc(C#N)ccc54)cccc31)c1cccnc1-2
• InChI: InChI=1S/C50H25N7O/c51-25-29-14-17-42-34(21-29)33-7-1-3-11-41(33)56(42)32-24-40-48(55-28-32)47-38(10-6-20-54-47)50(40)37-8-2-4-13-46(37)58-49-39(50)9-5-12-45(49)57-43-18-15-30(26-52)22-35(43)36-23-31(27-53)16-19-44(36)57/h1-24,28H
• InChIKey: FJSMUYAPZGJMAM-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 116.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.80
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[5-(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]-4'-yl]carbazole-3,6-dicarbonitrile?

The IUPAC name of 9-[5-(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]-4'-yl]carbazole-3,6-dicarbonitrile (CID 146655895) is 9-[5-(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]-4'-yl]carbazole-3,6-dicarbonitrile.

What is the SMILES notation for 9-[5-(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]-4'-yl]carbazole-3,6-dicarbonitrile?

The canonical SMILES for 9-[5-(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]-4'-yl]carbazole-3,6-dicarbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1cnc2c(c1)C1(c3ccccc3Oc3c(-n4c5ccc(C#N)cc5c5cc(C#N)ccc54)cccc31)c1cccnc1-2.

What is the InChIKey of 9-[5-(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]-4'-yl]carbazole-3,6-dicarbonitrile?

The InChIKey is FJSMUYAPZGJMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H25N7O/c51-25-29-14-17-42-34(21-29)33-7-1-3-11-41(33)56(42)32-24-40-48(55-28-32)47-38(10-6-20-54-47)50(40)37-8-2-4-13-46(37)58-49-39(50)9-5-12-45(49)57-43-18-15-30(26-52)22-35(43)36-23-31(27-53)16-19-44(36)57/h1-24,28H.

What are the key properties of 9-[5-(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]-4'-yl]carbazole-3,6-dicarbonitrile?

9-[5-(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]-4'-yl]carbazole-3,6-dicarbonitrile has a molecular weight of 739.80 g/mol, XLogP of 10.75, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-(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]-4'-yl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 146655895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).