9-[5,11-di(carbazol-9-yl)-6'-(3-phenothiazin-10-ylphenothiazin-10-yl)spiro[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-carbonitrile

C84H48N8OS2 — CID 146654839

IUPAC9-[5,11-di(carbazol-9-yl)-6'-(3-phenothiazin-10-ylphenothiazin-10-yl)spiro[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-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1cccc2c1C1(c3ccc(N4c5ccccc5Sc5cc(N6c7ccccc7Sc7ccccc76)ccc54)cc3O2)c2cc(-n3c4ccccc4c4ccccc43)cnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C84H48N8OS2/c85-47-50-36-40-69-60(42-50)59-22-5-10-27-68(59)92(69)74-31-17-32-75-81(74)84(61-39-37-51(45-76(61)93-75)88-72-30-13-16-35-79(72)95-80-46-52(38-41-73(80)88)89-70-28-11-14-33-77(70)94-78-34-15-12-29-71(78)89)62-43-53(90-64-23-6-1-18-55(64)56-19-2-7-24-65(56)90)48-86-82(62)83-63(84)44-54(49-87-83)91-66-25-8-3-20-57(66)58-21-4-9-26-67(58)91/h1-46,48-49H
InChIKeyPCBTWYVNNAMSSI-UHFFFAOYSA-N
MW1249.50 g/mol
LogP21.98
Rot. Bonds5

About 9-[5,11-di(carbazol-9-yl)-6'-(3-phenothiazin-10-ylphenothiazin-10-yl)spiro[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-carbonitrile

9-[5,11-di(carbazol-9-yl)-6'-(3-phenothiazin-10-ylphenothiazin-10-yl)spiro[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-carbonitrile (PubChem CID 146654839) has the molecular formula C84H48N8OS2 and a molecular weight of 1249.50 g/mol. Its IUPAC name is 9-[5,11-di(carbazol-9-yl)-6'-(3-phenothiazin-10-ylphenothiazin-10-yl)spiro[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-carbonitrile.

Molecular Properties

Compound Name9-[5,11-di(carbazol-9-yl)-6'-(3-phenothiazin-10-ylphenothiazin-10-yl)spiro[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-carbonitrile
PubChem CID146654839
Molecular FormulaC84H48N8OS2
Molecular Weight1249.50 g/mol
Exact Mass1248.34
IUPAC Name9-[5,11-di(carbazol-9-yl)-6'-(3-phenothiazin-10-ylphenothiazin-10-yl)spiro[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-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1cccc2c1C1(c3ccc(N4c5ccccc5Sc5cc(N6c7ccccc7Sc7ccccc76)ccc54)cc3O2)c2cc(-n3c4ccccc4c4ccccc43)cnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C84H48N8OS2/c85-47-50-36-40-69-60(42-50)59-22-5-10-27-68(59)92(69)74-31-17-32-75-81(74)84(61-39-37-51(45-76(61)93-75)88-72-30-13-16-35-79(72)95-80-46-52(38-41-73(80)88)89-70-28-11-14-33-77(70)94-78-34-15-12-29-71(78)89)62-43-53(90-64-23-6-1-18-55(64)56-19-2-7-24-65(56)90)48-86-82(62)83-63(84)44-54(49-87-83)91-66-25-8-3-20-57(66)58-21-4-9-26-67(58)91/h1-46,48-49H
InChIKeyPCBTWYVNNAMSSI-UHFFFAOYSA-N
XLogP21.98
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.50
LogP ≤ 521.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 9-[5,11-di(carbazol-9-yl)-6'-(3-phenothiazin-10-ylphenothiazin-10-yl)spiro[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-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[5,11-di(carbazol-9-yl)-6'-(3-phenothiazin-10-ylphenothiazin-10-yl)spiro[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-carbonitrile?
The IUPAC name of 9-[5,11-di(carbazol-9-yl)-6'-(3-phenothiazin-10-ylphenothiazin-10-yl)spiro[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-carbonitrile (CID 146654839) is 9-[5,11-di(carbazol-9-yl)-6'-(3-phenothiazin-10-ylphenothiazin-10-yl)spiro[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-carbonitrile.
What is the SMILES notation for 9-[5,11-di(carbazol-9-yl)-6'-(3-phenothiazin-10-ylphenothiazin-10-yl)spiro[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-carbonitrile?
The canonical SMILES for 9-[5,11-di(carbazol-9-yl)-6'-(3-phenothiazin-10-ylphenothiazin-10-yl)spiro[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-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1cccc2c1C1(c3ccc(N4c5ccccc5Sc5cc(N6c7ccccc7Sc7ccccc76)ccc54)cc3O2)c2cc(-n3c4ccccc4c4ccccc43)cnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21.
What is the InChIKey of 9-[5,11-di(carbazol-9-yl)-6'-(3-phenothiazin-10-ylphenothiazin-10-yl)spiro[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-carbonitrile?
The InChIKey is PCBTWYVNNAMSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H48N8OS2/c85-47-50-36-40-69-60(42-50)59-22-5-10-27-68(59)92(69)74-31-17-32-75-81(74)84(61-39-37-51(45-76(61)93-75)88-72-30-13-16-35-79(72)95-80-46-52(38-41-73(80)88)89-70-28-11-14-33-77(70)94-78-34-15-12-29-71(78)89)62-43-53(90-64-23-6-1-18-55(64)56-19-2-7-24-65(56)90)48-86-82(62)83-63(84)44-54(49-87-83)91-66-25-8-3-20-57(66)58-21-4-9-26-67(58)91/h1-46,48-49H.
What are the key properties of 9-[5,11-di(carbazol-9-yl)-6'-(3-phenothiazin-10-ylphenothiazin-10-yl)spiro[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-carbonitrile?
9-[5,11-di(carbazol-9-yl)-6'-(3-phenothiazin-10-ylphenothiazin-10-yl)spiro[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-carbonitrile has a molecular weight of 1249.50 g/mol, XLogP of 21.98, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5,11-di(carbazol-9-yl)-6'-(3-phenothiazin-10-ylphenothiazin-10-yl)spiro[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-carbonitrile is sourced from PubChem (CID 146654839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).