10-(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

C36H22N6OS — CID 129289417

IUPAC10-(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
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc(N2c3ccccc3Sc3ccccc32)c2c1n1ccnc1c1nccn12
InChIInChI=1S/C36H22N6OS/c1-5-13-29-23(9-1)41(24-10-2-6-14-30(24)43-29)27-17-18-28(34-33(27)39-21-19-37-35(39)36-38-20-22-40(34)36)42-25-11-3-7-15-31(25)44-32-16-8-4-12-26(32)42/h1-22H
InChIKeyWLBZSEKTXNKEID-UHFFFAOYSA-N
MW586.68 g/mol
LogP9.65
Rot. Bonds2

About 10-(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-(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 129289417) has the molecular formula C36H22N6OS and a molecular weight of 586.68 g/mol. Its IUPAC name is 10-(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 Name10-(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 CID129289417
Molecular FormulaC36H22N6OS
Molecular Weight586.68 g/mol
Exact Mass586.16
IUPAC Name10-(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
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc(N2c3ccccc3Sc3ccccc32)c2c1n1ccnc1c1nccn12
InChIInChI=1S/C36H22N6OS/c1-5-13-29-23(9-1)41(24-10-2-6-14-30(24)43-29)27-17-18-28(34-33(27)39-21-19-37-35(39)36-38-20-22-40(34)36)42-25-11-3-7-15-31(25)44-32-16-8-4-12-26(32)42/h1-22H
InChIKeyWLBZSEKTXNKEID-UHFFFAOYSA-N
XLogP9.65
TPSA50.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 10-(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 with MolForge

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Related Compounds

10-(15-Phenoxazin-10-yl-2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-14-yl)phenoxazine
CID 129289377
10-(3,10-Dimethyl-15-phenothiazin-10-yl-2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-13-yl)phenoxazine
CID 129289378
10-(16-Phenoxazin-10-yl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-13-yl)phenoxazine
CID 129289381
10-(15-Phenothiazin-10-yl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-14-yl)phenoxazine
CID 129289382
10-(15-Phenoxazin-10-yl-3,10-diphenyl-2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-14-yl)phenoxazine
CID 129289387
10-(15-Phenothiazin-10-yl-3,10-diphenyl-2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-14-yl)phenoxazine
CID 129289388
10-(15-Phenoxazin-10-yl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-13-yl)phenoxazine
CID 129289389
10-(15-Phenoxazin-10-yl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-14-yl)phenoxazine
CID 129289390
10-(16-Phenothiazin-10-yl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-14-yl)phenoxazine
CID 129289391
10-(16-Phenoxazin-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 129289396
10-(3,10-Dimethyl-15-phenothiazin-10-yl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-14-yl)phenoxazine
CID 129289397
10-(15-Phenoxazin-10-yl-2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-13-yl)phenoxazine
CID 129289399

Frequently Asked Questions

What is the IUPAC name of 10-(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-(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 129289417) is 10-(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-(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-(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 c1ccc2c(c1)Oc1ccccc1N2c1ccc(N2c3ccccc3Sc3ccccc32)c2c1n1ccnc1c1nccn12.
What is the InChIKey of 10-(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 WLBZSEKTXNKEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N6OS/c1-5-13-29-23(9-1)41(24-10-2-6-14-30(24)43-29)27-17-18-28(34-33(27)39-21-19-37-35(39)36-38-20-22-40(34)36)42-25-11-3-7-15-31(25)44-32-16-8-4-12-26(32)42/h1-22H.
What are the key properties of 10-(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-(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 586.68 g/mol, XLogP of 9.65, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(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 129289417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).