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

C59H35N5OS — CID 146654390

IUPAC5,6'-di(carbazol-9-yl)-1'-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)Sc1ccccc1N2c1cccc2c1C1(c3ccc(-n4c5ccccc5c5ccccc54)cc3O2)c2cccnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C59H35N5OS/c1-5-20-45-38(15-1)39-16-2-6-21-46(39)62(45)36-30-31-42-53(34-36)65-52-27-13-26-51(64-49-24-9-11-28-54(49)66-55-29-12-10-25-50(55)64)56(52)59(42)43-19-14-32-60-57(43)58-44(59)33-37(35-61-58)63-47-22-7-3-17-40(47)41-18-4-8-23-48(41)63/h1-35H
InChIKeyQCHVEHLMAXIIQQ-UHFFFAOYSA-N
MW862.03 g/mol
LogP15.07
Rot. Bonds3

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

5,6'-di(carbazol-9-yl)-1'-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 146654390) has the molecular formula C59H35N5OS and a molecular weight of 862.03 g/mol. Its IUPAC name is 5,6'-di(carbazol-9-yl)-1'-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 Name5,6'-di(carbazol-9-yl)-1'-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 CID146654390
Molecular FormulaC59H35N5OS
Molecular Weight862.03 g/mol
Exact Mass861.26
IUPAC Name5,6'-di(carbazol-9-yl)-1'-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)Sc1ccccc1N2c1cccc2c1C1(c3ccc(-n4c5ccccc5c5ccccc54)cc3O2)c2cccnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C59H35N5OS/c1-5-20-45-38(15-1)39-16-2-6-21-46(39)62(45)36-30-31-42-53(34-36)65-52-27-13-26-51(64-49-24-9-11-28-54(49)66-55-29-12-10-25-50(55)64)56(52)59(42)43-19-14-32-60-57(43)58-44(59)33-37(35-61-58)63-47-22-7-3-17-40(47)41-18-4-8-23-48(41)63/h1-35H
InChIKeyQCHVEHLMAXIIQQ-UHFFFAOYSA-N
XLogP15.07
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.03
LogP ≤ 515.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5,6'-di(carbazol-9-yl)-1'-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 5,6'-di(carbazol-9-yl)-1'-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 5,6'-di(carbazol-9-yl)-1'-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 146654390) is 5,6'-di(carbazol-9-yl)-1'-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 5,6'-di(carbazol-9-yl)-1'-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 5,6'-di(carbazol-9-yl)-1'-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)Sc1ccccc1N2c1cccc2c1C1(c3ccc(-n4c5ccccc5c5ccccc54)cc3O2)c2cccnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21.
What is the InChIKey of 5,6'-di(carbazol-9-yl)-1'-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 QCHVEHLMAXIIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N5OS/c1-5-20-45-38(15-1)39-16-2-6-21-46(39)62(45)36-30-31-42-53(34-36)65-52-27-13-26-51(64-49-24-9-11-28-54(49)66-55-29-12-10-25-50(55)64)56(52)59(42)43-19-14-32-60-57(43)58-44(59)33-37(35-61-58)63-47-22-7-3-17-40(47)41-18-4-8-23-48(41)63/h1-35H.
What are the key properties of 5,6'-di(carbazol-9-yl)-1'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?
5,6'-di(carbazol-9-yl)-1'-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 862.03 g/mol, XLogP of 15.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6'-di(carbazol-9-yl)-1'-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 146654390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).