9-[4',11-di(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl]carbazole-3-carbonitrile

C72H41N7OS — CID 146654412

IUPAC9-[4',11-di(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1cnc2c(c1)C1(c3cc(-n4c5ccccc5c5ccccc54)cnc3-2)c2cccc(N3c4ccccc4Sc4ccccc43)c2Oc2c(-n3c4ccccc4c4ccccc43)cccc21
InChIInChI=1S/C72H41N7OS/c73-40-43-35-36-61-51(37-43)50-21-5-8-26-58(50)77(61)45-39-55-69(75-42-45)68-54(38-44(41-74-68)76-56-24-6-1-17-46(56)47-18-2-7-25-57(47)76)72(55)52-22-15-31-64(78-59-27-9-3-19-48(59)49-20-4-10-28-60(49)78)70(52)80-71-53(72)23-16-32-65(71)79-62-29-11-13-33-66(62)81-67-34-14-12-30-63(67)79/h1-39,41-42H
InChIKeyCXACOPVOZSGTFM-UHFFFAOYSA-N
MW1052.24 g/mol
LogP18.04
Rot. Bonds4

About 9-[4',11-di(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl]carbazole-3-carbonitrile

9-[4',11-di(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl]carbazole-3-carbonitrile (PubChem CID 146654412) has the molecular formula C72H41N7OS and a molecular weight of 1052.24 g/mol. Its IUPAC name is 9-[4',11-di(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4',11-di(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl]carbazole-3-carbonitrile
PubChem CID146654412
Molecular FormulaC72H41N7OS
Molecular Weight1052.24 g/mol
Exact Mass1051.31
IUPAC Name9-[4',11-di(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1cnc2c(c1)C1(c3cc(-n4c5ccccc5c5ccccc54)cnc3-2)c2cccc(N3c4ccccc4Sc4ccccc43)c2Oc2c(-n3c4ccccc4c4ccccc43)cccc21
InChIInChI=1S/C72H41N7OS/c73-40-43-35-36-61-51(37-43)50-21-5-8-26-58(50)77(61)45-39-55-69(75-42-45)68-54(38-44(41-74-68)76-56-24-6-1-17-46(56)47-18-2-7-25-57(47)76)72(55)52-22-15-31-64(78-59-27-9-3-19-48(59)49-20-4-10-28-60(49)78)70(52)80-71-53(72)23-16-32-65(71)79-62-29-11-13-33-66(62)81-67-34-14-12-30-63(67)79/h1-39,41-42H
InChIKeyCXACOPVOZSGTFM-UHFFFAOYSA-N
XLogP18.04
TPSA76.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.24
LogP ≤ 518.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 9-[4',11-di(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl]carbazole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4',11-di(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl]carbazole-3-carbonitrile?
The IUPAC name of 9-[4',11-di(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl]carbazole-3-carbonitrile (CID 146654412) is 9-[4',11-di(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[4',11-di(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[4',11-di(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1cnc2c(c1)C1(c3cc(-n4c5ccccc5c5ccccc54)cnc3-2)c2cccc(N3c4ccccc4Sc4ccccc43)c2Oc2c(-n3c4ccccc4c4ccccc43)cccc21.
What is the InChIKey of 9-[4',11-di(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl]carbazole-3-carbonitrile?
The InChIKey is CXACOPVOZSGTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H41N7OS/c73-40-43-35-36-61-51(37-43)50-21-5-8-26-58(50)77(61)45-39-55-69(75-42-45)68-54(38-44(41-74-68)76-56-24-6-1-17-46(56)47-18-2-7-25-57(47)76)72(55)52-22-15-31-64(78-59-27-9-3-19-48(59)49-20-4-10-28-60(49)78)70(52)80-71-53(72)23-16-32-65(71)79-62-29-11-13-33-66(62)81-67-34-14-12-30-63(67)79/h1-39,41-42H.
What are the key properties of 9-[4',11-di(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl]carbazole-3-carbonitrile?
9-[4',11-di(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl]carbazole-3-carbonitrile has a molecular weight of 1052.24 g/mol, XLogP of 18.04, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4',11-di(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-5-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 146654412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).