5-carbazol-9-yl-4'-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 146655610

IUPAC5-carbazol-9-yl-4'-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)Oc1c(N3c4ccccc4Sc4ccccc43)cccc1C21c2cccnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C47H28N4OS/c1-4-18-36-30(13-1)31-14-2-5-19-37(31)50(36)29-27-35-45(49-28-29)44-33(17-12-26-48-44)47(35)32-15-3-8-23-41(32)52-46-34(47)16-11-22-40(46)51-38-20-6-9-24-42(38)53-43-25-10-7-21-39(43)51/h1-28H
InChIKeyYYXLLPDKQFTANO-UHFFFAOYSA-N
MW696.84 g/mol
LogP11.98
Rot. Bonds2

About 5-carbazol-9-yl-4'-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-carbazol-9-yl-4'-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 146655610) has the molecular formula C47H28N4OS and a molecular weight of 696.84 g/mol. Its IUPAC name is 5-carbazol-9-yl-4'-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 Name5-carbazol-9-yl-4'-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 CID146655610
Molecular FormulaC47H28N4OS
Molecular Weight696.84 g/mol
Exact Mass696.20
IUPAC Name5-carbazol-9-yl-4'-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)Oc1c(N3c4ccccc4Sc4ccccc43)cccc1C21c2cccnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C47H28N4OS/c1-4-18-36-30(13-1)31-14-2-5-19-37(31)50(36)29-27-35-45(49-28-29)44-33(17-12-26-48-44)47(35)32-15-3-8-23-41(32)52-46-34(47)16-11-22-40(46)51-38-20-6-9-24-42(38)53-43-25-10-7-21-39(43)51/h1-28H
InChIKeyYYXLLPDKQFTANO-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 5-carbazol-9-yl-4'-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 5-carbazol-9-yl-4'-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 5-carbazol-9-yl-4'-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 146655610) is 5-carbazol-9-yl-4'-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 5-carbazol-9-yl-4'-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 5-carbazol-9-yl-4'-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)Oc1c(N3c4ccccc4Sc4ccccc43)cccc1C21c2cccnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21.
What is the InChIKey of 5-carbazol-9-yl-4'-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 YYXLLPDKQFTANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4OS/c1-4-18-36-30(13-1)31-14-2-5-19-37(31)50(36)29-27-35-45(49-28-29)44-33(17-12-26-48-44)47(35)32-15-3-8-23-41(32)52-46-34(47)16-11-22-40(46)51-38-20-6-9-24-42(38)53-43-25-10-7-21-39(43)51/h1-28H.
What are the key properties of 5-carbazol-9-yl-4'-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-carbazol-9-yl-4'-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 5-carbazol-9-yl-4'-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 146655610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).