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]

C35H21N3OS — CID 146655611

IUPAC5-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)Oc1ccccc1C21c2cccnc2-c2ncc(N3c4ccccc4Sc4ccccc43)cc21
InChIInChI=1S/C35H21N3OS/c1-5-15-29-23(10-1)35(24-11-2-6-16-30(24)39-29)25-12-9-19-36-33(25)34-26(35)20-22(21-37-34)38-27-13-3-7-17-31(27)40-32-18-8-4-14-28(32)38/h1-21H
InChIKeyPUMCVRIJYJBCEG-UHFFFAOYSA-N
MW531.64 g/mol
LogP8.88
Rot. Bonds1

About 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]

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 146655611) has the molecular formula C35H21N3OS and a molecular weight of 531.64 g/mol. Its IUPAC name is 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 Name5-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 CID146655611
Molecular FormulaC35H21N3OS
Molecular Weight531.64 g/mol
Exact Mass531.14
IUPAC Name5-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)Oc1ccccc1C21c2cccnc2-c2ncc(N3c4ccccc4Sc4ccccc43)cc21
InChIInChI=1S/C35H21N3OS/c1-5-15-29-23(10-1)35(24-11-2-6-16-30(24)39-29)25-12-9-19-36-33(25)34-26(35)20-22(21-37-34)38-27-13-3-7-17-31(27)40-32-18-8-4-14-28(32)38/h1-21H
InChIKeyPUMCVRIJYJBCEG-UHFFFAOYSA-N
XLogP8.88
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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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Related Compounds

10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-ylphenoxazine
CID 146654617
2'-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 146655975
3'-(3-phenothiazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146654552
9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl)-6-phenothiazin-10-ylcarbazole-3-carbonitrile
CID 146655749
10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylphenothiazine-3,7-dicarbonitrile
CID 146655998
10-[5-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-4'-yl]phenothiazine-3-carbonitrile
CID 146654423
5'-(9,9-dimethylfluoren-2-yl)-5-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine]
CID 165162453
9-(10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-ylphenothiazin-3-yl)carbazole-3,6-dicarbonitrile
CID 146655707
9-(5-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-1'-yl)carbazole-3,6-dicarbonitrile
CID 146655310
9-(6'-carbazol-9-yl-5-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-1'-yl)carbazole-3-carbonitrile
CID 146654948
5-chloro-5'-phenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-indeno[2,1-c]phenothiazine]
CID 165162448
4'-carbazol-9-yl-5'-(3-phenothiazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146654790

Frequently Asked Questions

What is the IUPAC name of 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 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 146655611) is 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 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 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)Oc1ccccc1C21c2cccnc2-c2ncc(N3c4ccccc4Sc4ccccc43)cc21.
What is the InChIKey of 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 PUMCVRIJYJBCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3OS/c1-5-15-29-23(10-1)35(24-11-2-6-16-30(24)39-29)25-12-9-19-36-33(25)34-26(35)20-22(21-37-34)38-27-13-3-7-17-31(27)40-32-18-8-4-14-28(32)38/h1-21H.
What are the key properties of 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]?
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 531.64 g/mol, XLogP of 8.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 146655611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).