4-bromoaniline;N-(4-bromophenyl)-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid;molecular iodine;triiodide;hydroiodide

C42H27Br2I6N2O11- — CID 160683144

IUPAC4-bromoaniline;N-(4-bromophenyl)-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid;molecular iodine;triiodide;hydroiodide
SMILESI.II.I[I-]I.Nc1ccc(Br)cc1.O=C(Nc1ccc(Br)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C21H12BrNO5.C15H8O6.C6H6BrN.I3.I2.HI/c22-11-4-6-12(7-5-11)23-21(28)10-8-14-18(16(25)9-10)20(27)17-13(19(14)26)2-1-3-15(17)24;16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17;7-5-1-3-6(8)4-2-5;1-3-2;1-2;/h1-9,24-25H,(H,23,28);1-5,16-17H,(H,20,21);1-4H,8H2;;;1H/q;;;-1;;
InChIKeyJBHVIQLIWYERGZ-UHFFFAOYSA-N
MW1656.91 g/mol
LogP8.66
Rot. Bonds3

About 4-bromoaniline;N-(4-bromophenyl)-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid;molecular iodine;triiodide;hydroiodide

4-bromoaniline;N-(4-bromophenyl)-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid;molecular iodine;triiodide;hydroiodide (PubChem CID 160683144) has the molecular formula C42H27Br2I6N2O11- and a molecular weight of 1656.91 g/mol. Its IUPAC name is 4-bromoaniline;N-(4-bromophenyl)-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid;molecular iodine;triiodide;hydroiodide.

Molecular Properties

Compound Name4-bromoaniline;N-(4-bromophenyl)-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid;molecular iodine;triiodide;hydroiodide
PubChem CID160683144
Molecular FormulaC42H27Br2I6N2O11-
Molecular Weight1656.91 g/mol
Exact Mass1654.43
IUPAC Name4-bromoaniline;N-(4-bromophenyl)-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid;molecular iodine;triiodide;hydroiodide
SMILESI.II.I[I-]I.Nc1ccc(Br)cc1.O=C(Nc1ccc(Br)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C21H12BrNO5.C15H8O6.C6H6BrN.I3.I2.HI/c22-11-4-6-12(7-5-11)23-21(28)10-8-14-18(16(25)9-10)20(27)17-13(19(14)26)2-1-3-15(17)24;16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17;7-5-1-3-6(8)4-2-5;1-3-2;1-2;/h1-9,24-25H,(H,23,28);1-5,16-17H,(H,20,21);1-4H,8H2;;;1H/q;;;-1;;
InChIKeyJBHVIQLIWYERGZ-UHFFFAOYSA-N
XLogP8.66
TPSA241.62 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001656.91
LogP ≤ 58.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-bromoaniline;N-(4-bromophenyl)-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid;molecular iodine;triiodide;hydroiodide with MolForge

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Related Compounds

magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 42646237
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide
CID 54404292
4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid
CID 155606415
potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 42646236
5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid
CID 101423023
2-bromo-11-hydroxybenzo[a]anthracene-7,12-dione
CID 57343643
2-[3-[(4-bromophenyl)carbamoyl]phenyl]benzoic acid
CID 21238494
2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 70686583
N-(4-aminophenyl)-2,6-dihydroxybenzamide
CID 107687533
1-(4-aminophenyl)-3-(4-bromophenyl)urea
CID 43469017
4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide
CID 168785712
4-[4-[(4-bromophenyl)carbamoyl]phenyl]benzoic acid
CID 155193999

Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline;N-(4-bromophenyl)-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid;molecular iodine;triiodide;hydroiodide?
The IUPAC name of 4-bromoaniline;N-(4-bromophenyl)-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid;molecular iodine;triiodide;hydroiodide (CID 160683144) is 4-bromoaniline;N-(4-bromophenyl)-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid;molecular iodine;triiodide;hydroiodide.
What is the SMILES notation for 4-bromoaniline;N-(4-bromophenyl)-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid;molecular iodine;triiodide;hydroiodide?
The canonical SMILES for 4-bromoaniline;N-(4-bromophenyl)-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid;molecular iodine;triiodide;hydroiodide is I.II.I[I-]I.Nc1ccc(Br)cc1.O=C(Nc1ccc(Br)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 4-bromoaniline;N-(4-bromophenyl)-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid;molecular iodine;triiodide;hydroiodide?
The InChIKey is JBHVIQLIWYERGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrNO5.C15H8O6.C6H6BrN.I3.I2.HI/c22-11-4-6-12(7-5-11)23-21(28)10-8-14-18(16(25)9-10)20(27)17-13(19(14)26)2-1-3-15(17)24;16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17;7-5-1-3-6(8)4-2-5;1-3-2;1-2;/h1-9,24-25H,(H,23,28);1-5,16-17H,(H,20,21);1-4H,8H2;;;1H/q;;;-1;;.
What are the key properties of 4-bromoaniline;N-(4-bromophenyl)-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid;molecular iodine;triiodide;hydroiodide?
4-bromoaniline;N-(4-bromophenyl)-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid;molecular iodine;triiodide;hydroiodide has a molecular weight of 1656.91 g/mol, XLogP of 8.66, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoaniline;N-(4-bromophenyl)-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid;molecular iodine;triiodide;hydroiodide is sourced from PubChem (CID 160683144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).