3-(10-tert-butylphenothiazin-3-yl)-7-(2,2-dimethylpropyl)-10-phenylphenothiazine

C39H38N2S2 — CID 170187699

IUPAC3-(10-tert-butylphenothiazin-3-yl)-7-(2,2-dimethylpropyl)-10-phenylphenothiazine
SMILESCC(C)(C)Cc1ccc2c(c1)Sc1cc(-c3ccc4c(c3)Sc3ccccc3N4C(C)(C)C)ccc1N2c1ccccc1
InChIInChI=1S/C39H38N2S2/c1-38(2,3)25-26-16-19-30-35(22-26)43-36-23-27(17-20-31(36)40(30)29-12-8-7-9-13-29)28-18-21-33-37(24-28)42-34-15-11-10-14-32(34)41(33)39(4,5)6/h7-24H,25H2,1-6H3
InChIKeyCFJNAQHQQIFEPI-UHFFFAOYSA-N
MW598.88 g/mol
LogP12.28
Rot. Bonds3

About 3-(10-tert-butylphenothiazin-3-yl)-7-(2,2-dimethylpropyl)-10-phenylphenothiazine

3-(10-tert-butylphenothiazin-3-yl)-7-(2,2-dimethylpropyl)-10-phenylphenothiazine (PubChem CID 170187699) has the molecular formula C39H38N2S2 and a molecular weight of 598.88 g/mol. Its IUPAC name is 3-(10-tert-butylphenothiazin-3-yl)-7-(2,2-dimethylpropyl)-10-phenylphenothiazine.

Molecular Properties

Compound Name3-(10-tert-butylphenothiazin-3-yl)-7-(2,2-dimethylpropyl)-10-phenylphenothiazine
PubChem CID170187699
Molecular FormulaC39H38N2S2
Molecular Weight598.88 g/mol
Exact Mass598.25
IUPAC Name3-(10-tert-butylphenothiazin-3-yl)-7-(2,2-dimethylpropyl)-10-phenylphenothiazine
SMILESCC(C)(C)Cc1ccc2c(c1)Sc1cc(-c3ccc4c(c3)Sc3ccccc3N4C(C)(C)C)ccc1N2c1ccccc1
InChIInChI=1S/C39H38N2S2/c1-38(2,3)25-26-16-19-30-35(22-26)43-36-23-27(17-20-31(36)40(30)29-12-8-7-9-13-29)28-18-21-33-37(24-28)42-34-15-11-10-14-32(34)41(33)39(4,5)6/h7-24H,25H2,1-6H3
InChIKeyCFJNAQHQQIFEPI-UHFFFAOYSA-N
XLogP12.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.88
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(10-tert-butylphenothiazin-3-yl)-7-(2,2-dimethylpropyl)-10-phenylphenothiazine?
The IUPAC name of 3-(10-tert-butylphenothiazin-3-yl)-7-(2,2-dimethylpropyl)-10-phenylphenothiazine (CID 170187699) is 3-(10-tert-butylphenothiazin-3-yl)-7-(2,2-dimethylpropyl)-10-phenylphenothiazine.
What is the SMILES notation for 3-(10-tert-butylphenothiazin-3-yl)-7-(2,2-dimethylpropyl)-10-phenylphenothiazine?
The canonical SMILES for 3-(10-tert-butylphenothiazin-3-yl)-7-(2,2-dimethylpropyl)-10-phenylphenothiazine is CC(C)(C)Cc1ccc2c(c1)Sc1cc(-c3ccc4c(c3)Sc3ccccc3N4C(C)(C)C)ccc1N2c1ccccc1.
What is the InChIKey of 3-(10-tert-butylphenothiazin-3-yl)-7-(2,2-dimethylpropyl)-10-phenylphenothiazine?
The InChIKey is CFJNAQHQQIFEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N2S2/c1-38(2,3)25-26-16-19-30-35(22-26)43-36-23-27(17-20-31(36)40(30)29-12-8-7-9-13-29)28-18-21-33-37(24-28)42-34-15-11-10-14-32(34)41(33)39(4,5)6/h7-24H,25H2,1-6H3.
What are the key properties of 3-(10-tert-butylphenothiazin-3-yl)-7-(2,2-dimethylpropyl)-10-phenylphenothiazine?
3-(10-tert-butylphenothiazin-3-yl)-7-(2,2-dimethylpropyl)-10-phenylphenothiazine has a molecular weight of 598.88 g/mol, XLogP of 12.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-tert-butylphenothiazin-3-yl)-7-(2,2-dimethylpropyl)-10-phenylphenothiazine is sourced from PubChem (CID 170187699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).