3,7-ditert-butyl-10-(4-methylphenyl)phenothiazine 5,5-dioxide

C27H31NO2S — CID 139529071

IUPAC3,7-ditert-butyl-10-(4-methylphenyl)phenothiazine 5,5-dioxide
SMILESCc1ccc(N2c3ccc(C(C)(C)C)cc3S(=O)(=O)c3cc(C(C)(C)C)ccc32)cc1
InChIInChI=1S/C27H31NO2S/c1-18-8-12-21(13-9-18)28-22-14-10-19(26(2,3)4)16-24(22)31(29,30)25-17-20(27(5,6)7)11-15-23(25)28/h8-17H,1-7H3
InChIKeyDGRUZLWCWKTRNQ-UHFFFAOYSA-N
MW433.62 g/mol
LogP7.21
Rot. Bonds1

About 3,7-ditert-butyl-10-(4-methylphenyl)phenothiazine 5,5-dioxide

3,7-ditert-butyl-10-(4-methylphenyl)phenothiazine 5,5-dioxide (PubChem CID 139529071) has the molecular formula C27H31NO2S and a molecular weight of 433.62 g/mol. Its IUPAC name is 3,7-ditert-butyl-10-(4-methylphenyl)phenothiazine 5,5-dioxide.

Molecular Properties

Compound Name3,7-ditert-butyl-10-(4-methylphenyl)phenothiazine 5,5-dioxide
PubChem CID139529071
Molecular FormulaC27H31NO2S
Molecular Weight433.62 g/mol
Exact Mass433.21
IUPAC Name3,7-ditert-butyl-10-(4-methylphenyl)phenothiazine 5,5-dioxide
SMILESCc1ccc(N2c3ccc(C(C)(C)C)cc3S(=O)(=O)c3cc(C(C)(C)C)ccc32)cc1
InChIInChI=1S/C27H31NO2S/c1-18-8-12-21(13-9-18)28-22-14-10-19(26(2,3)4)16-24(22)31(29,30)25-17-20(27(5,6)7)11-15-23(25)28/h8-17H,1-7H3
InChIKeyDGRUZLWCWKTRNQ-UHFFFAOYSA-N
XLogP7.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tetrakis(1-tert-butyl-4-methylbenzene);ethane
CID 163240916
bis(4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene);ethane
CID 163644634
2-tert-butyl-9,9-bis(2-methylphenyl)-10-(4-phenylphenyl)acridine;1-methyl-4-phenylbenzene
CID 176670386
1-tert-butyl-4-methylbenzene
CID 163486601
4-[1,1-bis[11,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]ethyl]-11,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 164840926
4,18-ditert-butyl-8,14-bis(4-chlorophenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 170723993
6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide
CID 59573279
8,14,23,31-tetratert-butyl-11,17,20,34,36,38-hexakis(4-tert-butylphenyl)-4,27-bis(sulfanylidene)-11,17,20,34,36,38-hexaza-4λ5,27λ5-diphosphaundecacyclo[17.15.1.12,6.14,12.125,29.03,18.05,10.021,26.027,35.028,33.016,37]octatriaconta-1,3(18),5(10),6,8,12(37),13,15,19(35),21,23,25,28,30,32-pentadecaene;8,14,23,31-tetramethyl-11,17,20,34,36,38-hexakis(4-methylphenyl)-4,27-bis(sulfanylidene)-11,17,20,34,36,38-hexaza-4λ5,27λ5-diphosphaundecacyclo[17.15.1.12,6.14,12.125,29.03,18.05,10.021,26.027,35.028,33.016,37]octatriaconta-1,3(18),5(10),6,8,12(37),13,15,19(35),21,23,25,28,30,32-pentadecaene
CID 158340532
CID 58389434
CID 58389434
[4-tert-butyl-8-(4-tert-butylphenyl)-18-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-dimethyl-phenyl-λ4-sulfane
CID 142467011
3,7-bis(2-phenylpropan-2-yl)-10-propan-2-ylphenothiazine 5,5-dioxide
CID 167473203
3,7-dimethyl-10-(2,4,6-trimethoxyphenyl)phenothiazine 5,5-dioxide
CID 59572770

Frequently Asked Questions

What is the IUPAC name of 3,7-ditert-butyl-10-(4-methylphenyl)phenothiazine 5,5-dioxide?
The IUPAC name of 3,7-ditert-butyl-10-(4-methylphenyl)phenothiazine 5,5-dioxide (CID 139529071) is 3,7-ditert-butyl-10-(4-methylphenyl)phenothiazine 5,5-dioxide.
What is the SMILES notation for 3,7-ditert-butyl-10-(4-methylphenyl)phenothiazine 5,5-dioxide?
The canonical SMILES for 3,7-ditert-butyl-10-(4-methylphenyl)phenothiazine 5,5-dioxide is Cc1ccc(N2c3ccc(C(C)(C)C)cc3S(=O)(=O)c3cc(C(C)(C)C)ccc32)cc1.
What is the InChIKey of 3,7-ditert-butyl-10-(4-methylphenyl)phenothiazine 5,5-dioxide?
The InChIKey is DGRUZLWCWKTRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2S/c1-18-8-12-21(13-9-18)28-22-14-10-19(26(2,3)4)16-24(22)31(29,30)25-17-20(27(5,6)7)11-15-23(25)28/h8-17H,1-7H3.
What are the key properties of 3,7-ditert-butyl-10-(4-methylphenyl)phenothiazine 5,5-dioxide?
3,7-ditert-butyl-10-(4-methylphenyl)phenothiazine 5,5-dioxide has a molecular weight of 433.62 g/mol, XLogP of 7.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-ditert-butyl-10-(4-methylphenyl)phenothiazine 5,5-dioxide is sourced from PubChem (CID 139529071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).