9-(6-phenothiazin-10-ylspiro[1,2-dihydroxanthene-9,8'-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]-1-yl)carbazole-3,6-dicarbonitrile

C49H28N6OS — CID 146654389

IUPAC9-(6-phenothiazin-10-ylspiro[1,2-dihydroxanthene-9,8'-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]-1-yl)carbazole-3,6-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(C#N)ccc1n2C1CC=CC2=C1C1(c3ccc(N4c5ccccc5Sc5ccccc54)cc3O2)c2cccnc2-c2ncccc21
InChIInChI=1S/C49H28N6OS/c50-27-29-16-20-37-32(24-29)33-25-30(28-51)17-21-38(33)55(37)41-12-5-13-42-46(41)49(35-8-6-22-52-47(35)48-36(49)9-7-23-53-48)34-19-18-31(26-43(34)56-42)54-39-10-1-3-14-44(39)57-45-15-4-2-11-40(45)54/h1-11,13-26,41H,12H2
InChIKeyDZPDJCAMTXNYDA-UHFFFAOYSA-N
MW748.87 g/mol
LogP11.42
Rot. Bonds2

About 9-(6-phenothiazin-10-ylspiro[1,2-dihydroxanthene-9,8'-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]-1-yl)carbazole-3,6-dicarbonitrile

9-(6-phenothiazin-10-ylspiro[1,2-dihydroxanthene-9,8'-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]-1-yl)carbazole-3,6-dicarbonitrile (PubChem CID 146654389) has the molecular formula C49H28N6OS and a molecular weight of 748.87 g/mol. Its IUPAC name is 9-(6-phenothiazin-10-ylspiro[1,2-dihydroxanthene-9,8'-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]-1-yl)carbazole-3,6-dicarbonitrile.

Molecular Properties

Compound Name9-(6-phenothiazin-10-ylspiro[1,2-dihydroxanthene-9,8'-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]-1-yl)carbazole-3,6-dicarbonitrile
PubChem CID146654389
Molecular FormulaC49H28N6OS
Molecular Weight748.87 g/mol
Exact Mass748.20
IUPAC Name9-(6-phenothiazin-10-ylspiro[1,2-dihydroxanthene-9,8'-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]-1-yl)carbazole-3,6-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(C#N)ccc1n2C1CC=CC2=C1C1(c3ccc(N4c5ccccc5Sc5ccccc54)cc3O2)c2cccnc2-c2ncccc21
InChIInChI=1S/C49H28N6OS/c50-27-29-16-20-37-32(24-29)33-25-30(28-51)17-21-38(33)55(37)41-12-5-13-42-46(41)49(35-8-6-22-52-47(35)48-36(49)9-7-23-53-48)34-19-18-31(26-43(34)56-42)54-39-10-1-3-14-44(39)57-45-15-4-2-11-40(45)54/h1-11,13-26,41H,12H2
InChIKeyDZPDJCAMTXNYDA-UHFFFAOYSA-N
XLogP11.42
TPSA90.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.87
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-(6-phenothiazin-10-ylspiro[1,2-dihydroxanthene-9,8'-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]-1-yl)carbazole-3,6-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(6-phenothiazin-10-ylspiro[1,2-dihydroxanthene-9,8'-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]-1-yl)carbazole-3,6-dicarbonitrile?
The IUPAC name of 9-(6-phenothiazin-10-ylspiro[1,2-dihydroxanthene-9,8'-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]-1-yl)carbazole-3,6-dicarbonitrile (CID 146654389) is 9-(6-phenothiazin-10-ylspiro[1,2-dihydroxanthene-9,8'-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]-1-yl)carbazole-3,6-dicarbonitrile.
What is the SMILES notation for 9-(6-phenothiazin-10-ylspiro[1,2-dihydroxanthene-9,8'-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]-1-yl)carbazole-3,6-dicarbonitrile?
The canonical SMILES for 9-(6-phenothiazin-10-ylspiro[1,2-dihydroxanthene-9,8'-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]-1-yl)carbazole-3,6-dicarbonitrile is N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2C1CC=CC2=C1C1(c3ccc(N4c5ccccc5Sc5ccccc54)cc3O2)c2cccnc2-c2ncccc21.
What is the InChIKey of 9-(6-phenothiazin-10-ylspiro[1,2-dihydroxanthene-9,8'-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]-1-yl)carbazole-3,6-dicarbonitrile?
The InChIKey is DZPDJCAMTXNYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N6OS/c50-27-29-16-20-37-32(24-29)33-25-30(28-51)17-21-38(33)55(37)41-12-5-13-42-46(41)49(35-8-6-22-52-47(35)48-36(49)9-7-23-53-48)34-19-18-31(26-43(34)56-42)54-39-10-1-3-14-44(39)57-45-15-4-2-11-40(45)54/h1-11,13-26,41H,12H2.
What are the key properties of 9-(6-phenothiazin-10-ylspiro[1,2-dihydroxanthene-9,8'-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]-1-yl)carbazole-3,6-dicarbonitrile?
9-(6-phenothiazin-10-ylspiro[1,2-dihydroxanthene-9,8'-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]-1-yl)carbazole-3,6-dicarbonitrile has a molecular weight of 748.87 g/mol, XLogP of 11.42, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-phenothiazin-10-ylspiro[1,2-dihydroxanthene-9,8'-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]-1-yl)carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 146654389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).