5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid;methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate

C41H30Br2N2O4 — CID 161127542

IUPAC5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid;methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate
SMILESCOC(=O)c1cc(Br)ccc1-c1cccc2c1c1ccccc1n2C.Cn1c2ccccc2c2c(-c3ccc(Br)cc3C(=O)O)cccc21
InChIInChI=1S/C21H16BrNO2.C20H14BrNO2/c1-23-18-8-4-3-6-16(18)20-15(7-5-9-19(20)23)14-11-10-13(22)12-17(14)21(24)25-2;1-22-17-7-3-2-5-15(17)19-14(6-4-8-18(19)22)13-10-9-12(21)11-16(13)20(23)24/h3-12H,1-2H3;2-11H,1H3,(H,23,24)
InChIKeyULTHGIYBJMXDQS-UHFFFAOYSA-N
MW774.51 g/mol
LogP11.01
Rot. Bonds4

About 5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid;methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate

5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid;methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate (PubChem CID 161127542) has the molecular formula C41H30Br2N2O4 and a molecular weight of 774.51 g/mol. Its IUPAC name is 5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid;methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate.

Molecular Properties

Compound Name5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid;methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate
PubChem CID161127542
Molecular FormulaC41H30Br2N2O4
Molecular Weight774.51 g/mol
Exact Mass772.06
IUPAC Name5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid;methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate
SMILESCOC(=O)c1cc(Br)ccc1-c1cccc2c1c1ccccc1n2C.Cn1c2ccccc2c2c(-c3ccc(Br)cc3C(=O)O)cccc21
InChIInChI=1S/C21H16BrNO2.C20H14BrNO2/c1-23-18-8-4-3-6-16(18)20-15(7-5-9-19(20)23)14-11-10-13(22)12-17(14)21(24)25-2;1-22-17-7-3-2-5-15(17)19-14(6-4-8-18(19)22)13-10-9-12(21)11-16(13)20(23)24/h3-12H,1-2H3;2-11H,1H3,(H,23,24)
InChIKeyULTHGIYBJMXDQS-UHFFFAOYSA-N
XLogP11.01
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.51
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-Bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;carbon monoxide;ethyl 5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate
CID 159965960
Diethyl 2,5-bis(9-ethyl-9H-carbazol-3-yl)terephthalate
CID 122224257
Diethyl 2,5-bis(9-octyl-9H-carbazol-3-yl)terephthalate
CID 122224258
Diethyl 2,5-bis(9-hexadecylcarbazol-3-yl)benzene-1,4-dicarboxylate
CID 122224259
3-[2,7-dibromo-9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one
CID 135030440
Methyl 2-carbazol-9-ylbenzoate
CID 139197454
methyl 4,9-dimethyl-9H-carbazole-2-carboxylate
CID 168339424
3-cyclohexyl-1-(3,5-dibromobenzyl)-2-phenyl-1H-indole-6-carboxylic acid
CID 11398941
Methyl 2,3,4,5-tetrabromo-6-[[4-(dimethylamino)-2-methylphenyl]-(1-ethyl-2-methylindol-3-yl)methyl]benzoate
CID 18506594
Methyl 2-[bis(1-methyl-2-phenylindol-3-yl)methyl]benzoate
CID 18506614
Methyl 2-[bis(1-ethyl-2-methylindol-3-yl)methyl]benzoate
CID 18506616
Methyl 2-[[4-(dimethylamino)-2-methylphenyl]-(1-methyl-2-phenylindol-3-yl)methyl]benzoate
CID 18506623

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid;methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate?
The IUPAC name of 5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid;methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate (CID 161127542) is 5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid;methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate.
What is the SMILES notation for 5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid;methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate?
The canonical SMILES for 5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid;methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate is COC(=O)c1cc(Br)ccc1-c1cccc2c1c1ccccc1n2C.Cn1c2ccccc2c2c(-c3ccc(Br)cc3C(=O)O)cccc21.
What is the InChIKey of 5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid;methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate?
The InChIKey is ULTHGIYBJMXDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO2.C20H14BrNO2/c1-23-18-8-4-3-6-16(18)20-15(7-5-9-19(20)23)14-11-10-13(22)12-17(14)21(24)25-2;1-22-17-7-3-2-5-15(17)19-14(6-4-8-18(19)22)13-10-9-12(21)11-16(13)20(23)24/h3-12H,1-2H3;2-11H,1H3,(H,23,24).
What are the key properties of 5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid;methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate?
5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid;methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate has a molecular weight of 774.51 g/mol, XLogP of 11.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid;methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate is sourced from PubChem (CID 161127542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).