9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl)-6-phenothiazin-10-ylcarbazole-3-carbonitrile

C60H34N6OS — CID 146655749

About 9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl)-6-phenothiazin-10-ylcarbazole-3-carbonitrile

9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl)-6-phenothiazin-10-ylcarbazole-3-carbonitrile (PubChem CID 146655749) has the molecular formula C60H34N6OS and a molecular weight of 887.04 g/mol. Its IUPAC name is 9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl)-6-phenothiazin-10-ylcarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl)-6-phenothiazin-10-ylcarbazole-3-carbonitrile
• PubChem CID: 146655749
• Molecular Formula: C60H34N6OS
• Molecular Weight: 887.04 g/mol
• Exact Mass: 886.25
• IUPAC Name: 9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl)-6-phenothiazin-10-ylcarbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1cc(N3c4ccccc4Sc4ccccc43)ccc1n2-c1ccc2c(c1)Oc1ccccc1C21c2cccnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21
• InChI: InChI=1S/C60H34N6OS/c61-34-36-23-27-50-42(30-36)43-31-37(65-52-18-6-9-21-56(52)68-57-22-10-7-19-53(57)65)25-28-51(43)64(50)38-24-26-45-55(33-38)67-54-20-8-3-14-44(54)60(45)46-15-11-29-62-58(46)59-47(60)32-39(35-63-59)66-48-16-4-1-12-40(48)41-13-2-5-17-49(41)66/h1-33,35H
• InChIKey: FXFJPPTYLTYWRD-UHFFFAOYSA-N
• XLogP: 14.95
• TPSA: 71.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.04
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl)-6-phenothiazin-10-ylcarbazole-3-carbonitrile (CID 146655749) is 9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl)-6-phenothiazin-10-ylcarbazole-3-carbonitrile.

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

The canonical SMILES for 9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl)-6-phenothiazin-10-ylcarbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1cc(N3c4ccccc4Sc4ccccc43)ccc1n2-c1ccc2c(c1)Oc1ccccc1C21c2cccnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21.

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

The InChIKey is FXFJPPTYLTYWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34N6OS/c61-34-36-23-27-50-42(30-36)43-31-37(65-52-18-6-9-21-56(52)68-57-22-10-7-19-53(57)65)25-28-51(43)64(50)38-24-26-45-55(33-38)67-54-20-8-3-14-44(54)60(45)46-15-11-29-62-58(46)59-47(60)32-39(35-63-59)66-48-16-4-1-12-40(48)41-13-2-5-17-49(41)66/h1-33,35H.

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

9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl)-6-phenothiazin-10-ylcarbazole-3-carbonitrile has a molecular weight of 887.04 g/mol, XLogP of 14.95, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl)-6-phenothiazin-10-ylcarbazole-3-carbonitrile is sourced from PubChem (CID 146655749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).