10-(3,10-dimethyl-16-phenothiazin-10-yl-2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-13-yl)phenoxazine

C38H26N6OS — CID 129289419

About 10-(3,10-dimethyl-16-phenothiazin-10-yl-2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-13-yl)phenoxazine

10-(3,10-dimethyl-16-phenothiazin-10-yl-2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-13-yl)phenoxazine (PubChem CID 129289419) has the molecular formula C38H26N6OS and a molecular weight of 614.73 g/mol. Its IUPAC name is 10-(3,10-dimethyl-16-phenothiazin-10-yl-2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-13-yl)phenoxazine.

Molecular Properties

• Compound Name: 10-(3,10-dimethyl-16-phenothiazin-10-yl-2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-13-yl)phenoxazine
• PubChem CID: 129289419
• Molecular Formula: C38H26N6OS
• Molecular Weight: 614.73 g/mol
• Exact Mass: 614.19
• IUPAC Name: 10-(3,10-dimethyl-16-phenothiazin-10-yl-2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-13-yl)phenoxazine
• SMILES: Cc1cnc2c3ncc(C)n3c3c(N4c5ccccc5Sc5ccccc54)ccc(N4c5ccccc5Oc5ccccc54)c3n12
• InChI: InChI=1S/C38H26N6OS/c1-23-21-39-37-38-40-22-24(2)42(38)36-30(44-27-13-5-9-17-33(27)46-34-18-10-6-14-28(34)44)20-19-29(35(36)41(23)37)43-25-11-3-7-15-31(25)45-32-16-8-4-12-26(32)43/h3-22H,1-2H3
• InChIKey: CVJRVHRYEZCFDB-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 50.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.73
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 10-(3,10-dimethyl-16-phenothiazin-10-yl-2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-13-yl)phenoxazine?

The IUPAC name of 10-(3,10-dimethyl-16-phenothiazin-10-yl-2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-13-yl)phenoxazine (CID 129289419) is 10-(3,10-dimethyl-16-phenothiazin-10-yl-2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-13-yl)phenoxazine.

What is the SMILES notation for 10-(3,10-dimethyl-16-phenothiazin-10-yl-2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-13-yl)phenoxazine?

The canonical SMILES for 10-(3,10-dimethyl-16-phenothiazin-10-yl-2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-13-yl)phenoxazine is Cc1cnc2c3ncc(C)n3c3c(N4c5ccccc5Sc5ccccc54)ccc(N4c5ccccc5Oc5ccccc54)c3n12.

What is the InChIKey of 10-(3,10-dimethyl-16-phenothiazin-10-yl-2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-13-yl)phenoxazine?

The InChIKey is CVJRVHRYEZCFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N6OS/c1-23-21-39-37-38-40-22-24(2)42(38)36-30(44-27-13-5-9-17-33(27)46-34-18-10-6-14-28(34)44)20-19-29(35(36)41(23)37)43-25-11-3-7-15-31(25)45-32-16-8-4-12-26(32)43/h3-22H,1-2H3.

What are the key properties of 10-(3,10-dimethyl-16-phenothiazin-10-yl-2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-13-yl)phenoxazine?

10-(3,10-dimethyl-16-phenothiazin-10-yl-2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-13-yl)phenoxazine has a molecular weight of 614.73 g/mol, XLogP of 10.26, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3,10-dimethyl-16-phenothiazin-10-yl-2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-13-yl)phenoxazine is sourced from PubChem (CID 129289419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).