1-(2-bromo-5-chlorophenyl)ethanone;(7,12-diphenylbenzo[k]fluoranthen-3-yl)boronic acid;methyl 5-chloro-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzoate

C80H52BBrCl2O5 — CID 160574832

IUPAC1-(2-bromo-5-chlorophenyl)ethanone;(7,12-diphenylbenzo[k]fluoranthen-3-yl)boronic acid;methyl 5-chloro-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzoate
SMILESCC(=O)c1cc(Cl)ccc1Br.COC(=O)c1cc(Cl)ccc1-c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.OB(O)c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C40H25ClO2.C32H21BO2.C8H6BrClO/c1-43-40(42)34-23-26(41)19-20-28(34)27-21-22-33-37-29(27)17-10-18-32(37)38-35(24-11-4-2-5-12-24)30-15-8-9-16-31(30)36(39(33)38)25-13-6-3-7-14-25;34-33(35)27-19-18-26-30-24(27)16-9-17-25(30)31-28(20-10-3-1-4-11-20)22-14-7-8-15-23(22)29(32(26)31)21-12-5-2-6-13-21;1-5(11)7-4-6(10)2-3-8(7)9/h2-23H,1H3;1-19,34-35H;2-4H,1H3
InChIKeyRAZXNXIEJDIAFT-UHFFFAOYSA-N
MW1254.91 g/mol
LogP21.04
Rot. Bonds8

About 1-(2-bromo-5-chlorophenyl)ethanone;(7,12-diphenylbenzo[k]fluoranthen-3-yl)boronic acid;methyl 5-chloro-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzoate

1-(2-bromo-5-chlorophenyl)ethanone;(7,12-diphenylbenzo[k]fluoranthen-3-yl)boronic acid;methyl 5-chloro-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzoate (PubChem CID 160574832) has the molecular formula C80H52BBrCl2O5 and a molecular weight of 1254.91 g/mol. Its IUPAC name is 1-(2-bromo-5-chlorophenyl)ethanone;(7,12-diphenylbenzo[k]fluoranthen-3-yl)boronic acid;methyl 5-chloro-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzoate.

Molecular Properties

Compound Name1-(2-bromo-5-chlorophenyl)ethanone;(7,12-diphenylbenzo[k]fluoranthen-3-yl)boronic acid;methyl 5-chloro-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzoate
PubChem CID160574832
Molecular FormulaC80H52BBrCl2O5
Molecular Weight1254.91 g/mol
Exact Mass1252.25
IUPAC Name1-(2-bromo-5-chlorophenyl)ethanone;(7,12-diphenylbenzo[k]fluoranthen-3-yl)boronic acid;methyl 5-chloro-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzoate
SMILESCC(=O)c1cc(Cl)ccc1Br.COC(=O)c1cc(Cl)ccc1-c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.OB(O)c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C40H25ClO2.C32H21BO2.C8H6BrClO/c1-43-40(42)34-23-26(41)19-20-28(34)27-21-22-33-37-29(27)17-10-18-32(37)38-35(24-11-4-2-5-12-24)30-15-8-9-16-31(30)36(39(33)38)25-13-6-3-7-14-25;34-33(35)27-19-18-26-30-24(27)16-9-17-25(30)31-28(20-10-3-1-4-11-20)22-14-7-8-15-23(22)29(32(26)31)21-12-5-2-6-13-21;1-5(11)7-4-6(10)2-3-8(7)9/h2-23H,1H3;1-19,34-35H;2-4H,1H3
InChIKeyRAZXNXIEJDIAFT-UHFFFAOYSA-N
XLogP21.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001254.91
LogP ≤ 521.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-(2-bromo-5-chlorophenyl)ethanone;(7,12-diphenylbenzo[k]fluoranthen-3-yl)boronic acid;methyl 5-chloro-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzoate with MolForge

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Related Compounds

fluoranthen-3-ylboronic acid;methane;methyl 2-bromobenzoate;methyl 2-fluoranthen-3-ylbenzoate
CID 159146816
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methyl 2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-naphthalen-2-ylbenzoate
CID 142347605
5-bromo-1-methyl-4-phenylpyrimidin-2-one;(7,12-diphenylbenzo[k]fluoranthen-3-yl)boronic acid;5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-1-methyl-4-phenylpyrimidin-2-one
CID 158483280
methyl 3-acetylazulene-1-carboxylate
CID 11241652
2-bromo-5-chloro-3-methylbenzoic acid;methyl 2-bromo-5-chlorobenzoate
CID 157480284
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
ethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate
CID 144844652
methyl 6-chloro-4-phenylquinoline-3-carboxylate
CID 10447368
3-(7,10-diphenylfluoranthen-3-yl)-7,9,10,12-tetraphenylbenzo[k]fluoranthene
CID 58988912
3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene
CID 71071926

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chlorophenyl)ethanone;(7,12-diphenylbenzo[k]fluoranthen-3-yl)boronic acid;methyl 5-chloro-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzoate?
The IUPAC name of 1-(2-bromo-5-chlorophenyl)ethanone;(7,12-diphenylbenzo[k]fluoranthen-3-yl)boronic acid;methyl 5-chloro-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzoate (CID 160574832) is 1-(2-bromo-5-chlorophenyl)ethanone;(7,12-diphenylbenzo[k]fluoranthen-3-yl)boronic acid;methyl 5-chloro-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzoate.
What is the SMILES notation for 1-(2-bromo-5-chlorophenyl)ethanone;(7,12-diphenylbenzo[k]fluoranthen-3-yl)boronic acid;methyl 5-chloro-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzoate?
The canonical SMILES for 1-(2-bromo-5-chlorophenyl)ethanone;(7,12-diphenylbenzo[k]fluoranthen-3-yl)boronic acid;methyl 5-chloro-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzoate is CC(=O)c1cc(Cl)ccc1Br.COC(=O)c1cc(Cl)ccc1-c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.OB(O)c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.
What is the InChIKey of 1-(2-bromo-5-chlorophenyl)ethanone;(7,12-diphenylbenzo[k]fluoranthen-3-yl)boronic acid;methyl 5-chloro-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzoate?
The InChIKey is RAZXNXIEJDIAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25ClO2.C32H21BO2.C8H6BrClO/c1-43-40(42)34-23-26(41)19-20-28(34)27-21-22-33-37-29(27)17-10-18-32(37)38-35(24-11-4-2-5-12-24)30-15-8-9-16-31(30)36(39(33)38)25-13-6-3-7-14-25;34-33(35)27-19-18-26-30-24(27)16-9-17-25(30)31-28(20-10-3-1-4-11-20)22-14-7-8-15-23(22)29(32(26)31)21-12-5-2-6-13-21;1-5(11)7-4-6(10)2-3-8(7)9/h2-23H,1H3;1-19,34-35H;2-4H,1H3.
What are the key properties of 1-(2-bromo-5-chlorophenyl)ethanone;(7,12-diphenylbenzo[k]fluoranthen-3-yl)boronic acid;methyl 5-chloro-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzoate?
1-(2-bromo-5-chlorophenyl)ethanone;(7,12-diphenylbenzo[k]fluoranthen-3-yl)boronic acid;methyl 5-chloro-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzoate has a molecular weight of 1254.91 g/mol, XLogP of 21.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-chlorophenyl)ethanone;(7,12-diphenylbenzo[k]fluoranthen-3-yl)boronic acid;methyl 5-chloro-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzoate is sourced from PubChem (CID 160574832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).