10-(16-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-14-yl)phenoxazine

C36H22N6OS — CID 129289434

IUPAC10-(16-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-14-yl)phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1cc(N2c3ccccc3Sc3ccccc32)c2c(c1)n1ccnc1c1nccn12
InChIInChI=1S/C36H22N6OS/c1-5-13-30-24(9-1)41(25-10-2-6-14-31(25)43-30)23-21-28-34(40-20-18-38-36(40)35-37-17-19-39(28)35)29(22-23)42-26-11-3-7-15-32(26)44-33-16-8-4-12-27(33)42/h1-22H
InChIKeyCUFBFSNJTSSTCD-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(12),3,5,7,9,13,15-heptaen-14-yl)phenoxazine

10-(16-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-14-yl)phenoxazine (PubChem CID 129289434) 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(12),3,5,7,9,13,15-heptaen-14-yl)phenoxazine.

Molecular Properties

Compound Name10-(16-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-14-yl)phenoxazine
PubChem CID129289434
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(12),3,5,7,9,13,15-heptaen-14-yl)phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1cc(N2c3ccccc3Sc3ccccc32)c2c(c1)n1ccnc1c1nccn12
InChIInChI=1S/C36H22N6OS/c1-5-13-30-24(9-1)41(25-10-2-6-14-31(25)43-30)23-21-28-34(40-20-18-38-36(40)35-37-17-19-39(28)35)29(22-23)42-26-11-3-7-15-32(26)44-33-16-8-4-12-27(33)42/h1-22H
InChIKeyCUFBFSNJTSSTCD-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(12),3,5,7,9,13,15-heptaen-14-yl)phenoxazine with MolForge

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Related Compounds

10-(15-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-14-yl)phenoxazine
CID 129289415
10-[3,4-di(imidazol-1-yl)phenyl]phenoxazine;10-(2,5,8,11-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7,9,13,15-heptaen-14-yl)phenoxazine
CID 161072217
10-[3-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine
CID 129291663
10-[3-(2,6-diphenylpyrimidin-4-yl)-5-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine
CID 129291660
10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine
CID 129148131
10-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]phenoxazine
CID 118528544
10-[3-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine;10-[3-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine;10-[3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine
CID 159416067
10-[3-phenothiazin-10-yl-5-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenoxazine
CID 118528548
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
10-[5,7-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-3-phenothiazin-10-ylnaphthalen-1-yl]phenoxazine
CID 129290721
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenothiazin-10-ylphenoxazine
CID 118528373
10-[3,5-di(pyrimidin-2-yl)phenyl]phenoxazine
CID 58251203

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(12),3,5,7,9,13,15-heptaen-14-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(12),3,5,7,9,13,15-heptaen-14-yl)phenoxazine (CID 129289434) is 10-(16-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-14-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(12),3,5,7,9,13,15-heptaen-14-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(12),3,5,7,9,13,15-heptaen-14-yl)phenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1cc(N2c3ccccc3Sc3ccccc32)c2c(c1)n1ccnc1c1nccn12.
What is the InChIKey of 10-(16-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-14-yl)phenoxazine?
The InChIKey is CUFBFSNJTSSTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N6OS/c1-5-13-30-24(9-1)41(25-10-2-6-14-31(25)43-30)23-21-28-34(40-20-18-38-36(40)35-37-17-19-39(28)35)29(22-23)42-26-11-3-7-15-32(26)44-33-16-8-4-12-27(33)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(12),3,5,7,9,13,15-heptaen-14-yl)phenoxazine?
10-(16-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-14-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(12),3,5,7,9,13,15-heptaen-14-yl)phenoxazine is sourced from PubChem (CID 129289434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).