7-phenothiazin-10-yl-1-(2,4,6-trimethylphenyl)-10H-phenothiazine

C33H26N2S2 — CID 24814526

IUPAC7-phenothiazin-10-yl-1-(2,4,6-trimethylphenyl)-10H-phenothiazine
SMILESCc1cc(C)c(-c2cccc3c2Nc2ccc(N4c5ccccc5Sc5ccccc54)cc2S3)c(C)c1
InChIInChI=1S/C33H26N2S2/c1-20-17-21(2)32(22(3)18-20)24-9-8-14-30-33(24)34-25-16-15-23(19-31(25)37-30)35-26-10-4-6-12-28(26)36-29-13-7-5-11-27(29)35/h4-19,34H,1-3H3
InChIKeyMGIJBKQNDZUWBG-UHFFFAOYSA-N
MW514.72 g/mol
LogP10.42
Rot. Bonds2

About 7-phenothiazin-10-yl-1-(2,4,6-trimethylphenyl)-10H-phenothiazine

7-phenothiazin-10-yl-1-(2,4,6-trimethylphenyl)-10H-phenothiazine (PubChem CID 24814526) has the molecular formula C33H26N2S2 and a molecular weight of 514.72 g/mol. Its IUPAC name is 7-phenothiazin-10-yl-1-(2,4,6-trimethylphenyl)-10H-phenothiazine.

Molecular Properties

Compound Name7-phenothiazin-10-yl-1-(2,4,6-trimethylphenyl)-10H-phenothiazine
PubChem CID24814526
Molecular FormulaC33H26N2S2
Molecular Weight514.72 g/mol
Exact Mass514.15
IUPAC Name7-phenothiazin-10-yl-1-(2,4,6-trimethylphenyl)-10H-phenothiazine
SMILESCc1cc(C)c(-c2cccc3c2Nc2ccc(N4c5ccccc5Sc5ccccc54)cc2S3)c(C)c1
InChIInChI=1S/C33H26N2S2/c1-20-17-21(2)32(22(3)18-20)24-9-8-14-30-33(24)34-25-16-15-23(19-31(25)37-30)35-26-10-4-6-12-28(26)36-29-13-7-5-11-27(29)35/h4-19,34H,1-3H3
InChIKeyMGIJBKQNDZUWBG-UHFFFAOYSA-N
XLogP10.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.72
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-phenothiazin-10-yl-1-(2,4,6-trimethylphenyl)-10H-phenothiazine?
The IUPAC name of 7-phenothiazin-10-yl-1-(2,4,6-trimethylphenyl)-10H-phenothiazine (CID 24814526) is 7-phenothiazin-10-yl-1-(2,4,6-trimethylphenyl)-10H-phenothiazine.
What is the SMILES notation for 7-phenothiazin-10-yl-1-(2,4,6-trimethylphenyl)-10H-phenothiazine?
The canonical SMILES for 7-phenothiazin-10-yl-1-(2,4,6-trimethylphenyl)-10H-phenothiazine is Cc1cc(C)c(-c2cccc3c2Nc2ccc(N4c5ccccc5Sc5ccccc54)cc2S3)c(C)c1.
What is the InChIKey of 7-phenothiazin-10-yl-1-(2,4,6-trimethylphenyl)-10H-phenothiazine?
The InChIKey is MGIJBKQNDZUWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2S2/c1-20-17-21(2)32(22(3)18-20)24-9-8-14-30-33(24)34-25-16-15-23(19-31(25)37-30)35-26-10-4-6-12-28(26)36-29-13-7-5-11-27(29)35/h4-19,34H,1-3H3.
What are the key properties of 7-phenothiazin-10-yl-1-(2,4,6-trimethylphenyl)-10H-phenothiazine?
7-phenothiazin-10-yl-1-(2,4,6-trimethylphenyl)-10H-phenothiazine has a molecular weight of 514.72 g/mol, XLogP of 10.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenothiazin-10-yl-1-(2,4,6-trimethylphenyl)-10H-phenothiazine is sourced from PubChem (CID 24814526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).