fluoranthen-3-ylboronic acid;methane;methyl 2-bromobenzoate;methyl 2-fluoranthen-3-ylbenzoate

C49H38BBrO6 — CID 159146816

IUPACfluoranthen-3-ylboronic acid;methane;methyl 2-bromobenzoate;methyl 2-fluoranthen-3-ylbenzoate
SMILESC.COC(=O)c1ccccc1-c1ccc2c3c(cccc13)-c1ccccc1-2.COC(=O)c1ccccc1Br.OB(O)c1ccc2c3c(cccc13)-c1ccccc1-2
InChIInChI=1S/C24H16O2.C16H11BO2.C8H7BrO2.CH4/c1-26-24(25)22-10-5-4-9-17(22)18-13-14-21-16-8-3-2-7-15(16)19-11-6-12-20(18)23(19)21;18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13;1-11-8(10)6-4-2-3-5-7(6)9;/h2-14H,1H3;1-9,18-19H;2-5H,1H3;1H4
InChIKeyKITZOFVFTNQDTM-UHFFFAOYSA-N
MW813.55 g/mol
LogP10.98
Rot. Bonds4

About fluoranthen-3-ylboronic acid;methane;methyl 2-bromobenzoate;methyl 2-fluoranthen-3-ylbenzoate

fluoranthen-3-ylboronic acid;methane;methyl 2-bromobenzoate;methyl 2-fluoranthen-3-ylbenzoate (PubChem CID 159146816) has the molecular formula C49H38BBrO6 and a molecular weight of 813.55 g/mol. Its IUPAC name is fluoranthen-3-ylboronic acid;methane;methyl 2-bromobenzoate;methyl 2-fluoranthen-3-ylbenzoate.

Molecular Properties

Compound Namefluoranthen-3-ylboronic acid;methane;methyl 2-bromobenzoate;methyl 2-fluoranthen-3-ylbenzoate
PubChem CID159146816
Molecular FormulaC49H38BBrO6
Molecular Weight813.55 g/mol
Exact Mass812.19
IUPAC Namefluoranthen-3-ylboronic acid;methane;methyl 2-bromobenzoate;methyl 2-fluoranthen-3-ylbenzoate
SMILESC.COC(=O)c1ccccc1-c1ccc2c3c(cccc13)-c1ccccc1-2.COC(=O)c1ccccc1Br.OB(O)c1ccc2c3c(cccc13)-c1ccccc1-2
InChIInChI=1S/C24H16O2.C16H11BO2.C8H7BrO2.CH4/c1-26-24(25)22-10-5-4-9-17(22)18-13-14-21-16-8-3-2-7-15(16)19-11-6-12-20(18)23(19)21;18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13;1-11-8(10)6-4-2-3-5-7(6)9;/h2-14H,1H3;1-9,18-19H;2-5H,1H3;1H4
InChIKeyKITZOFVFTNQDTM-UHFFFAOYSA-N
XLogP10.98
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.55
LogP ≤ 510.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
3-(2-bromophenyl)fluoranthene
CID 58390376
ethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate
CID 144844652
(3-boronofluoranthen-8-yl)boronic acid
CID 22286661
methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate
CID 126633002
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(3-fluoro-2-methoxy-4-methylphenyl)benzoate
CID 141230077
2,3-dimethylbutane-2,3-diol;(2-methoxycarbonylphenyl)boronic acid
CID 175026663
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
dibenzofuran-4-ylboronic acid;methyl 2-dibenzofuran-4-ylbenzoate;methyl 2-iodobenzoate
CID 158331377
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of fluoranthen-3-ylboronic acid;methane;methyl 2-bromobenzoate;methyl 2-fluoranthen-3-ylbenzoate?
The IUPAC name of fluoranthen-3-ylboronic acid;methane;methyl 2-bromobenzoate;methyl 2-fluoranthen-3-ylbenzoate (CID 159146816) is fluoranthen-3-ylboronic acid;methane;methyl 2-bromobenzoate;methyl 2-fluoranthen-3-ylbenzoate.
What is the SMILES notation for fluoranthen-3-ylboronic acid;methane;methyl 2-bromobenzoate;methyl 2-fluoranthen-3-ylbenzoate?
The canonical SMILES for fluoranthen-3-ylboronic acid;methane;methyl 2-bromobenzoate;methyl 2-fluoranthen-3-ylbenzoate is C.COC(=O)c1ccccc1-c1ccc2c3c(cccc13)-c1ccccc1-2.COC(=O)c1ccccc1Br.OB(O)c1ccc2c3c(cccc13)-c1ccccc1-2.
What is the InChIKey of fluoranthen-3-ylboronic acid;methane;methyl 2-bromobenzoate;methyl 2-fluoranthen-3-ylbenzoate?
The InChIKey is KITZOFVFTNQDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O2.C16H11BO2.C8H7BrO2.CH4/c1-26-24(25)22-10-5-4-9-17(22)18-13-14-21-16-8-3-2-7-15(16)19-11-6-12-20(18)23(19)21;18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13;1-11-8(10)6-4-2-3-5-7(6)9;/h2-14H,1H3;1-9,18-19H;2-5H,1H3;1H4.
What are the key properties of fluoranthen-3-ylboronic acid;methane;methyl 2-bromobenzoate;methyl 2-fluoranthen-3-ylbenzoate?
fluoranthen-3-ylboronic acid;methane;methyl 2-bromobenzoate;methyl 2-fluoranthen-3-ylbenzoate has a molecular weight of 813.55 g/mol, XLogP of 10.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for fluoranthen-3-ylboronic acid;methane;methyl 2-bromobenzoate;methyl 2-fluoranthen-3-ylbenzoate is sourced from PubChem (CID 159146816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).