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

C86H58BBrN4O4 — CID 158483280

IUPAC5-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
SMILESCn1cc(-c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)c(-c2ccccc2)nc1=O.Cn1cc(Br)c(-c2ccccc2)nc1=O.OB(O)c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C43H28N2O.C32H21BO2.C11H9BrN2O/c1-45-26-36(42(44-43(45)46)29-18-9-4-10-19-29)30-24-25-35-39-31(30)22-13-23-34(39)40-37(27-14-5-2-6-15-27)32-20-11-12-21-33(32)38(41(35)40)28-16-7-3-8-17-28;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;1-14-7-9(12)10(13-11(14)15)8-5-3-2-4-6-8/h2-26H,1H3;1-19,34-35H;2-7H,1H3
InChIKeyHHUCHBVCSWTSIJ-UHFFFAOYSA-N
MW1302.15 g/mol
LogP19.27
Rot. Bonds8

About 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

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 (PubChem CID 158483280) has the molecular formula C86H58BBrN4O4 and a molecular weight of 1302.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID158483280
Molecular FormulaC86H58BBrN4O4
Molecular Weight1302.15 g/mol
Exact Mass1300.37
IUPAC Name5-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
SMILESCn1cc(-c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)c(-c2ccccc2)nc1=O.Cn1cc(Br)c(-c2ccccc2)nc1=O.OB(O)c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C43H28N2O.C32H21BO2.C11H9BrN2O/c1-45-26-36(42(44-43(45)46)29-18-9-4-10-19-29)30-24-25-35-39-31(30)22-13-23-34(39)40-37(27-14-5-2-6-15-27)32-20-11-12-21-33(32)38(41(35)40)28-16-7-3-8-17-28;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;1-14-7-9(12)10(13-11(14)15)8-5-3-2-4-6-8/h2-26H,1H3;1-19,34-35H;2-7H,1H3
InChIKeyHHUCHBVCSWTSIJ-UHFFFAOYSA-N
XLogP19.27
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001302.15
LogP ≤ 519.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(-c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)c(-c2ccccc2)nc1=O.Cn1cc(Br)c(-c2ccccc2)nc1=O.OB(O)c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is HHUCHBVCSWTSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2O.C32H21BO2.C11H9BrN2O/c1-45-26-36(42(44-43(45)46)29-18-9-4-10-19-29)30-24-25-35-39-31(30)22-13-23-34(39)40-37(27-14-5-2-6-15-27)32-20-11-12-21-33(32)38(41(35)40)28-16-7-3-8-17-28;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;1-14-7-9(12)10(13-11(14)15)8-5-3-2-4-6-8/h2-26H,1H3;1-19,34-35H;2-7H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1302.15 g/mol, XLogP of 19.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158483280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).