10-(5'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-yl)phenoxazine

C47H28N4OS — CID 146654615

IUPAC10-(5'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-yl)phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1cccc2c1Sc1c(-n3c4ccccc4c4ccccc43)cccc1C21c2cccnc2-c2ncccc21
InChIInChI=1S/C47H28N4OS/c1-3-19-35-29(13-1)30-14-2-4-20-36(30)50(35)39-23-9-15-33-45(39)53-46-34(47(33)31-17-11-27-48-43(31)44-32(47)18-12-28-49-44)16-10-24-40(46)51-37-21-5-7-25-41(37)52-42-26-8-6-22-38(42)51/h1-28H
InChIKeyCPMKYYFSEZHIJJ-UHFFFAOYSA-N
MW696.84 g/mol
LogP11.98
Rot. Bonds2

About 10-(5'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-yl)phenoxazine

10-(5'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-yl)phenoxazine (PubChem CID 146654615) has the molecular formula C47H28N4OS and a molecular weight of 696.84 g/mol. Its IUPAC name is 10-(5'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-yl)phenoxazine.

Molecular Properties

Compound Name10-(5'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-yl)phenoxazine
PubChem CID146654615
Molecular FormulaC47H28N4OS
Molecular Weight696.84 g/mol
Exact Mass696.20
IUPAC Name10-(5'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-yl)phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1cccc2c1Sc1c(-n3c4ccccc4c4ccccc43)cccc1C21c2cccnc2-c2ncccc21
InChIInChI=1S/C47H28N4OS/c1-3-19-35-29(13-1)30-14-2-4-20-36(30)50(35)39-23-9-15-33-45(39)53-46-34(47(33)31-17-11-27-48-43(31)44-32(47)18-12-28-49-44)16-10-24-40(46)51-37-21-5-7-25-41(37)52-42-26-8-6-22-38(42)51/h1-28H
InChIKeyCPMKYYFSEZHIJJ-UHFFFAOYSA-N
XLogP11.98
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.84
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-(5'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-yl)phenoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(5'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-yl)phenoxazine?
The IUPAC name of 10-(5'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-yl)phenoxazine (CID 146654615) is 10-(5'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-yl)phenoxazine.
What is the SMILES notation for 10-(5'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-yl)phenoxazine?
The canonical SMILES for 10-(5'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-yl)phenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1cccc2c1Sc1c(-n3c4ccccc4c4ccccc43)cccc1C21c2cccnc2-c2ncccc21.
What is the InChIKey of 10-(5'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-yl)phenoxazine?
The InChIKey is CPMKYYFSEZHIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4OS/c1-3-19-35-29(13-1)30-14-2-4-20-36(30)50(35)39-23-9-15-33-45(39)53-46-34(47(33)31-17-11-27-48-43(31)44-32(47)18-12-28-49-44)16-10-24-40(46)51-37-21-5-7-25-41(37)52-42-26-8-6-22-38(42)51/h1-28H.
What are the key properties of 10-(5'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-yl)phenoxazine?
10-(5'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-yl)phenoxazine has a molecular weight of 696.84 g/mol, XLogP of 11.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-yl)phenoxazine is sourced from PubChem (CID 146654615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).