acetic acid;tert-butyl 3,7-dibromophenothiazine-10-carboxylate;3,7-dibromo-10H-phenothiazine;molecular bromine;10H-phenothiazine

C43H35Br6N3O4S3 — CID 159093515

IUPACacetic acid;tert-butyl 3,7-dibromophenothiazine-10-carboxylate;3,7-dibromo-10H-phenothiazine;molecular bromine;10H-phenothiazine
SMILESBrBr.Brc1ccc2c(c1)Sc1cc(Br)ccc1N2.CC(=O)O.CC(C)(C)OC(=O)N1c2ccc(Br)cc2Sc2cc(Br)ccc21.c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C17H15Br2NO2S.C12H7Br2NS.C12H9NS.C2H4O2.Br2/c1-17(2,3)22-16(21)20-12-6-4-10(18)8-14(12)23-15-9-11(19)5-7-13(15)20;13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2(3)4;1-2/h4-9H,1-3H3;1-6,15H;1-8,13H;1H3,(H,3,4);
InChIKeyAYMRDVJWLYCFMY-UHFFFAOYSA-N
MW1233.39 g/mol
LogP17.85
Rot. Bonds

About acetic acid;tert-butyl 3,7-dibromophenothiazine-10-carboxylate;3,7-dibromo-10H-phenothiazine;molecular bromine;10H-phenothiazine

acetic acid;tert-butyl 3,7-dibromophenothiazine-10-carboxylate;3,7-dibromo-10H-phenothiazine;molecular bromine;10H-phenothiazine (PubChem CID 159093515) has the molecular formula C43H35Br6N3O4S3 and a molecular weight of 1233.39 g/mol. Its IUPAC name is acetic acid;tert-butyl 3,7-dibromophenothiazine-10-carboxylate;3,7-dibromo-10H-phenothiazine;molecular bromine;10H-phenothiazine.

Molecular Properties

Compound Nameacetic acid;tert-butyl 3,7-dibromophenothiazine-10-carboxylate;3,7-dibromo-10H-phenothiazine;molecular bromine;10H-phenothiazine
PubChem CID159093515
Molecular FormulaC43H35Br6N3O4S3
Molecular Weight1233.39 g/mol
Exact Mass1226.69
IUPAC Nameacetic acid;tert-butyl 3,7-dibromophenothiazine-10-carboxylate;3,7-dibromo-10H-phenothiazine;molecular bromine;10H-phenothiazine
SMILESBrBr.Brc1ccc2c(c1)Sc1cc(Br)ccc1N2.CC(=O)O.CC(C)(C)OC(=O)N1c2ccc(Br)cc2Sc2cc(Br)ccc21.c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C17H15Br2NO2S.C12H7Br2NS.C12H9NS.C2H4O2.Br2/c1-17(2,3)22-16(21)20-12-6-4-10(18)8-14(12)23-15-9-11(19)5-7-13(15)20;13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2(3)4;1-2/h4-9H,1-3H3;1-6,15H;1-8,13H;1H3,(H,3,4);
InChIKeyAYMRDVJWLYCFMY-UHFFFAOYSA-N
XLogP17.85
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.39
LogP ≤ 517.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylate
CID 67468173
tert-butyl 2-decylphenothiazine-10-carboxylate
CID 167516419
tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate
CID 135005228
tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate
CID 172600879
tert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 84645479
tert-butyl 9-nitroso-9H-acridine-10-carboxylate
CID 102127033
10H-phenothiazine-3-carboxamide
CID 153418714
10H-phenothiazin-3-yl carbamate
CID 121452035
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic acid
CID 71097363
tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate
CID 58154275
(E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544580
tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102428670

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl 3,7-dibromophenothiazine-10-carboxylate;3,7-dibromo-10H-phenothiazine;molecular bromine;10H-phenothiazine?
The IUPAC name of acetic acid;tert-butyl 3,7-dibromophenothiazine-10-carboxylate;3,7-dibromo-10H-phenothiazine;molecular bromine;10H-phenothiazine (CID 159093515) is acetic acid;tert-butyl 3,7-dibromophenothiazine-10-carboxylate;3,7-dibromo-10H-phenothiazine;molecular bromine;10H-phenothiazine.
What is the SMILES notation for acetic acid;tert-butyl 3,7-dibromophenothiazine-10-carboxylate;3,7-dibromo-10H-phenothiazine;molecular bromine;10H-phenothiazine?
The canonical SMILES for acetic acid;tert-butyl 3,7-dibromophenothiazine-10-carboxylate;3,7-dibromo-10H-phenothiazine;molecular bromine;10H-phenothiazine is BrBr.Brc1ccc2c(c1)Sc1cc(Br)ccc1N2.CC(=O)O.CC(C)(C)OC(=O)N1c2ccc(Br)cc2Sc2cc(Br)ccc21.c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of acetic acid;tert-butyl 3,7-dibromophenothiazine-10-carboxylate;3,7-dibromo-10H-phenothiazine;molecular bromine;10H-phenothiazine?
The InChIKey is AYMRDVJWLYCFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2NO2S.C12H7Br2NS.C12H9NS.C2H4O2.Br2/c1-17(2,3)22-16(21)20-12-6-4-10(18)8-14(12)23-15-9-11(19)5-7-13(15)20;13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2(3)4;1-2/h4-9H,1-3H3;1-6,15H;1-8,13H;1H3,(H,3,4);.
What are the key properties of acetic acid;tert-butyl 3,7-dibromophenothiazine-10-carboxylate;3,7-dibromo-10H-phenothiazine;molecular bromine;10H-phenothiazine?
acetic acid;tert-butyl 3,7-dibromophenothiazine-10-carboxylate;3,7-dibromo-10H-phenothiazine;molecular bromine;10H-phenothiazine has a molecular weight of 1233.39 g/mol, XLogP of 17.85, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl 3,7-dibromophenothiazine-10-carboxylate;3,7-dibromo-10H-phenothiazine;molecular bromine;10H-phenothiazine is sourced from PubChem (CID 159093515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).