3,7-bis(2-phenylpropan-2-yl)-10-propan-2-ylphenothiazine 5,5-dioxide

C33H35NO2S — CID 167473203

IUPAC3,7-bis(2-phenylpropan-2-yl)-10-propan-2-ylphenothiazine 5,5-dioxide
SMILESCC(C)N1c2ccc(C(C)(C)c3ccccc3)cc2S(=O)(=O)c2cc(C(C)(C)c3ccccc3)ccc21
InChIInChI=1S/C33H35NO2S/c1-23(2)34-28-19-17-26(32(3,4)24-13-9-7-10-14-24)21-30(28)37(35,36)31-22-27(18-20-29(31)34)33(5,6)25-15-11-8-12-16-25/h7-23H,1-6H3
InChIKeyLWRZZWCRPQYTLK-UHFFFAOYSA-N
MW509.72 g/mol
LogP8.03
Rot. Bonds5

About 3,7-bis(2-phenylpropan-2-yl)-10-propan-2-ylphenothiazine 5,5-dioxide

3,7-bis(2-phenylpropan-2-yl)-10-propan-2-ylphenothiazine 5,5-dioxide (PubChem CID 167473203) has the molecular formula C33H35NO2S and a molecular weight of 509.72 g/mol. Its IUPAC name is 3,7-bis(2-phenylpropan-2-yl)-10-propan-2-ylphenothiazine 5,5-dioxide.

Molecular Properties

Compound Name3,7-bis(2-phenylpropan-2-yl)-10-propan-2-ylphenothiazine 5,5-dioxide
PubChem CID167473203
Molecular FormulaC33H35NO2S
Molecular Weight509.72 g/mol
Exact Mass509.24
IUPAC Name3,7-bis(2-phenylpropan-2-yl)-10-propan-2-ylphenothiazine 5,5-dioxide
SMILESCC(C)N1c2ccc(C(C)(C)c3ccccc3)cc2S(=O)(=O)c2cc(C(C)(C)c3ccccc3)ccc21
InChIInChI=1S/C33H35NO2S/c1-23(2)34-28-19-17-26(32(3,4)24-13-9-7-10-14-24)21-30(28)37(35,36)31-22-27(18-20-29(31)34)33(5,6)25-15-11-8-12-16-25/h7-23H,1-6H3
InChIKeyLWRZZWCRPQYTLK-UHFFFAOYSA-N
XLogP8.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.72
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenylpropan-2-ylbenzene
CID 13065
trihydroxy-[4-(2-phenylpropan-2-yl)phenyl]phosphanium
CID 175105136
1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene;1-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene
CID 159818582
bis(2-tert-butyl-4-(2-phenylpropan-2-yl)phenolate);hexakis(propan-2-olate);bis(titanium(4+))
CID 139164044
3,7-ditert-butyl-10-(4-methylphenyl)phenothiazine 5,5-dioxide
CID 139529071
anthracene;benzene;ethane;octakis(2-methylpropane);naphthalene;bis(2-phenylpropan-2-ylbenzene);propane
CID 161240969
tetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+)
CID 22395010
7-[bis[3-(2-phenylpropan-2-yl)phenyl]methyl]-5,5-dioxo-N,N-bis[3-(2-phenylpropan-2-yl)phenyl]dibenzothiophen-3-amine
CID 59972652
zinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate)
CID 70523345
dimethyl(diphenyl)silane;2-phenylpropan-2-ylbenzene
CID 159821402
anthracene;benzene;bis(1,1'-biphenyl);ethane;decakis(2-methylpropane);naphthalene;bis(2-phenylpropan-2-ylbenzene);propane
CID 161277022
2-[2-hydroxy-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-4-(2-phenylpropan-2-yl)phenol
CID 14848714

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(2-phenylpropan-2-yl)-10-propan-2-ylphenothiazine 5,5-dioxide?
The IUPAC name of 3,7-bis(2-phenylpropan-2-yl)-10-propan-2-ylphenothiazine 5,5-dioxide (CID 167473203) is 3,7-bis(2-phenylpropan-2-yl)-10-propan-2-ylphenothiazine 5,5-dioxide.
What is the SMILES notation for 3,7-bis(2-phenylpropan-2-yl)-10-propan-2-ylphenothiazine 5,5-dioxide?
The canonical SMILES for 3,7-bis(2-phenylpropan-2-yl)-10-propan-2-ylphenothiazine 5,5-dioxide is CC(C)N1c2ccc(C(C)(C)c3ccccc3)cc2S(=O)(=O)c2cc(C(C)(C)c3ccccc3)ccc21.
What is the InChIKey of 3,7-bis(2-phenylpropan-2-yl)-10-propan-2-ylphenothiazine 5,5-dioxide?
The InChIKey is LWRZZWCRPQYTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO2S/c1-23(2)34-28-19-17-26(32(3,4)24-13-9-7-10-14-24)21-30(28)37(35,36)31-22-27(18-20-29(31)34)33(5,6)25-15-11-8-12-16-25/h7-23H,1-6H3.
What are the key properties of 3,7-bis(2-phenylpropan-2-yl)-10-propan-2-ylphenothiazine 5,5-dioxide?
3,7-bis(2-phenylpropan-2-yl)-10-propan-2-ylphenothiazine 5,5-dioxide has a molecular weight of 509.72 g/mol, XLogP of 8.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(2-phenylpropan-2-yl)-10-propan-2-ylphenothiazine 5,5-dioxide is sourced from PubChem (CID 167473203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).