9-(6'-phenothiazin-10-ylspiro[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

C48H27N5OS — CID 146654391

IUPAC9-(6'-phenothiazin-10-ylspiro[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(N4c5ccccc5Sc5ccccc54)cc3O2)c2cccnc2-c2ncccc21
InChIInChI=1S/C48H27N5OS/c49-28-29-20-23-37-32(26-29)31-10-1-2-13-36(31)53(37)40-16-7-17-41-45(40)48(34-11-8-24-50-46(34)47-35(48)12-9-25-51-47)33-22-21-30(27-42(33)54-41)52-38-14-3-5-18-43(38)55-44-19-6-4-15-39(44)52/h1-27H
InChIKeyUPVCVWQYDSIMBJ-UHFFFAOYSA-N
MW721.85 g/mol
LogP11.85
Rot. Bonds2

About 9-(6'-phenothiazin-10-ylspiro[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-(6'-phenothiazin-10-ylspiro[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 146654391) has the molecular formula C48H27N5OS and a molecular weight of 721.85 g/mol. Its IUPAC name is 9-(6'-phenothiazin-10-ylspiro[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-(6'-phenothiazin-10-ylspiro[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 CID146654391
Molecular FormulaC48H27N5OS
Molecular Weight721.85 g/mol
Exact Mass721.19
IUPAC Name9-(6'-phenothiazin-10-ylspiro[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(N4c5ccccc5Sc5ccccc54)cc3O2)c2cccnc2-c2ncccc21
InChIInChI=1S/C48H27N5OS/c49-28-29-20-23-37-32(26-29)31-10-1-2-13-36(31)53(37)40-16-7-17-41-45(40)48(34-11-8-24-50-46(34)47-35(48)12-9-25-51-47)33-22-21-30(27-42(33)54-41)52-38-14-3-5-18-43(38)55-44-19-6-4-15-39(44)52/h1-27H
InChIKeyUPVCVWQYDSIMBJ-UHFFFAOYSA-N
XLogP11.85
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.85
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(6'-phenothiazin-10-ylspiro[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-(6'-phenothiazin-10-ylspiro[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 146654391) is 9-(6'-phenothiazin-10-ylspiro[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-(6'-phenothiazin-10-ylspiro[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-(6'-phenothiazin-10-ylspiro[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(N4c5ccccc5Sc5ccccc54)cc3O2)c2cccnc2-c2ncccc21.
What is the InChIKey of 9-(6'-phenothiazin-10-ylspiro[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 UPVCVWQYDSIMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N5OS/c49-28-29-20-23-37-32(26-29)31-10-1-2-13-36(31)53(37)40-16-7-17-41-45(40)48(34-11-8-24-50-46(34)47-35(48)12-9-25-51-47)33-22-21-30(27-42(33)54-41)52-38-14-3-5-18-43(38)55-44-19-6-4-15-39(44)52/h1-27H.
What are the key properties of 9-(6'-phenothiazin-10-ylspiro[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-(6'-phenothiazin-10-ylspiro[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 721.85 g/mol, XLogP of 11.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6'-phenothiazin-10-ylspiro[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 146654391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).