bis[[2-(3-chloro-2-methylanilino)benzoyl]oxy]bismuthanyl 2-(3-chloro-2-methylanilino)benzoate

C42H33BiCl3N3O6 — CID 140564358

IUPACbis[[2-(3-chloro-2-methylanilino)benzoyl]oxy]bismuthanyl 2-(3-chloro-2-methylanilino)benzoate
SMILESCc1c(Cl)cccc1Nc1ccccc1C(=O)O[Bi](OC(=O)c1ccccc1Nc1cccc(Cl)c1C)OC(=O)c1ccccc1Nc1cccc(Cl)c1C
InChIInChI=1S/3C14H12ClNO2.Bi/c3*1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18;/h3*2-8,16H,1H3,(H,17,18);/q;;;+3/p-3
InChIKeyASMUZBKDZDDCBL-UHFFFAOYSA-K
MW991.08 g/mol
LogP11.66
Rot. Bonds12

About bis[[2-(3-chloro-2-methylanilino)benzoyl]oxy]bismuthanyl 2-(3-chloro-2-methylanilino)benzoate

bis[[2-(3-chloro-2-methylanilino)benzoyl]oxy]bismuthanyl 2-(3-chloro-2-methylanilino)benzoate (PubChem CID 140564358) has the molecular formula C42H33BiCl3N3O6 and a molecular weight of 991.08 g/mol. Its IUPAC name is bis[[2-(3-chloro-2-methylanilino)benzoyl]oxy]bismuthanyl 2-(3-chloro-2-methylanilino)benzoate.

Molecular Properties

Compound Namebis[[2-(3-chloro-2-methylanilino)benzoyl]oxy]bismuthanyl 2-(3-chloro-2-methylanilino)benzoate
PubChem CID140564358
Molecular FormulaC42H33BiCl3N3O6
Molecular Weight991.08 g/mol
Exact Mass989.12
IUPAC Namebis[[2-(3-chloro-2-methylanilino)benzoyl]oxy]bismuthanyl 2-(3-chloro-2-methylanilino)benzoate
SMILESCc1c(Cl)cccc1Nc1ccccc1C(=O)O[Bi](OC(=O)c1ccccc1Nc1cccc(Cl)c1C)OC(=O)c1ccccc1Nc1cccc(Cl)c1C
InChIInChI=1S/3C14H12ClNO2.Bi/c3*1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18;/h3*2-8,16H,1H3,(H,17,18);/q;;;+3/p-3
InChIKeyASMUZBKDZDDCBL-UHFFFAOYSA-K
XLogP11.66
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.08
LogP ≤ 511.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

copper bis(2-(3-chloro-2-methylanilino)benzoate)
CID 132532819
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CID 134498061
2-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 29053926
[4-[(1E,6E)-7-[4-[2-(3-chloro-2-methylanilino)benzoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-(3-chloro-2-methylanilino)benzoate
CID 122184082
potassium 2-[2-(3-chloro-2-methylanilino)phenyl]acetate
CID 163956747
[4-[[2-(3-chloro-2-methylanilino)benzoyl]amino]phenyl]methanesulfonic acid
CID 175349501
2-(3-chloro-2-methylanilino)-N-[3-(diethylamino)propyl]benzamide
CID 163509812
N-(3-chloro-2-methylphenyl)-2-ethoxybenzamide
CID 723566
methyl 4-amino-3-(3-chloro-2-methylanilino)benzoate
CID 82791199
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485087
2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid
CID 67783774

Frequently Asked Questions

What is the IUPAC name of bis[[2-(3-chloro-2-methylanilino)benzoyl]oxy]bismuthanyl 2-(3-chloro-2-methylanilino)benzoate?
The IUPAC name of bis[[2-(3-chloro-2-methylanilino)benzoyl]oxy]bismuthanyl 2-(3-chloro-2-methylanilino)benzoate (CID 140564358) is bis[[2-(3-chloro-2-methylanilino)benzoyl]oxy]bismuthanyl 2-(3-chloro-2-methylanilino)benzoate.
What is the SMILES notation for bis[[2-(3-chloro-2-methylanilino)benzoyl]oxy]bismuthanyl 2-(3-chloro-2-methylanilino)benzoate?
The canonical SMILES for bis[[2-(3-chloro-2-methylanilino)benzoyl]oxy]bismuthanyl 2-(3-chloro-2-methylanilino)benzoate is Cc1c(Cl)cccc1Nc1ccccc1C(=O)O[Bi](OC(=O)c1ccccc1Nc1cccc(Cl)c1C)OC(=O)c1ccccc1Nc1cccc(Cl)c1C.
What is the InChIKey of bis[[2-(3-chloro-2-methylanilino)benzoyl]oxy]bismuthanyl 2-(3-chloro-2-methylanilino)benzoate?
The InChIKey is ASMUZBKDZDDCBL-UHFFFAOYSA-K. The full InChI is InChI=1S/3C14H12ClNO2.Bi/c3*1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18;/h3*2-8,16H,1H3,(H,17,18);/q;;;+3/p-3.
What are the key properties of bis[[2-(3-chloro-2-methylanilino)benzoyl]oxy]bismuthanyl 2-(3-chloro-2-methylanilino)benzoate?
bis[[2-(3-chloro-2-methylanilino)benzoyl]oxy]bismuthanyl 2-(3-chloro-2-methylanilino)benzoate has a molecular weight of 991.08 g/mol, XLogP of 11.66, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[2-(3-chloro-2-methylanilino)benzoyl]oxy]bismuthanyl 2-(3-chloro-2-methylanilino)benzoate is sourced from PubChem (CID 140564358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).