1'-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]

C47H28N4OS — CID 146655982

IUPAC1'-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]
SMILESc1ccc2c(c1)Oc1cccc(-n3c4ccccc4c4ccccc43)c1C21c2cccnc2-c2ncc(N3c4ccccc4Sc4ccccc43)cc21
InChIInChI=1S/C47H28N4OS/c1-4-17-35-30(13-1)31-14-2-5-18-36(31)51(35)39-21-11-23-41-44(39)47(32-15-3-8-22-40(32)52-41)33-16-12-26-48-45(33)46-34(47)27-29(28-49-46)50-37-19-6-9-24-42(37)53-43-25-10-7-20-38(43)50/h1-28H
InChIKeyXEJHVADIMASQAQ-UHFFFAOYSA-N
MW696.84 g/mol
LogP11.98
Rot. Bonds2

About 1'-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]

1'-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] (PubChem CID 146655982) has the molecular formula C47H28N4OS and a molecular weight of 696.84 g/mol. Its IUPAC name is 1'-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].

Molecular Properties

Compound Name1'-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]
PubChem CID146655982
Molecular FormulaC47H28N4OS
Molecular Weight696.84 g/mol
Exact Mass696.20
IUPAC Name1'-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]
SMILESc1ccc2c(c1)Oc1cccc(-n3c4ccccc4c4ccccc43)c1C21c2cccnc2-c2ncc(N3c4ccccc4Sc4ccccc43)cc21
InChIInChI=1S/C47H28N4OS/c1-4-17-35-30(13-1)31-14-2-5-18-36(31)51(35)39-21-11-23-41-44(39)47(32-15-3-8-22-40(32)52-41)33-16-12-26-48-45(33)46-34(47)27-29(28-49-46)50-37-19-6-9-24-42(37)53-43-25-10-7-20-38(43)50/h1-28H
InChIKeyXEJHVADIMASQAQ-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 1'-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] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-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]?
The IUPAC name of 1'-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] (CID 146655982) is 1'-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].
What is the SMILES notation for 1'-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]?
The canonical SMILES for 1'-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] is c1ccc2c(c1)Oc1cccc(-n3c4ccccc4c4ccccc43)c1C21c2cccnc2-c2ncc(N3c4ccccc4Sc4ccccc43)cc21.
What is the InChIKey of 1'-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]?
The InChIKey is XEJHVADIMASQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4OS/c1-4-17-35-30(13-1)31-14-2-5-18-36(31)51(35)39-21-11-23-41-44(39)47(32-15-3-8-22-40(32)52-41)33-16-12-26-48-45(33)46-34(47)27-29(28-49-46)50-37-19-6-9-24-42(37)53-43-25-10-7-20-38(43)50/h1-28H.
What are the key properties of 1'-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]?
1'-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] 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 1'-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] is sourced from PubChem (CID 146655982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).