3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C82H74B3BrO6 — CID 157324586

IUPAC3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)OC1(C)C
InChIInChI=1S/C38H31BO2.C32H19Br.C12H24B2O4/c1-37(2)38(3,4)41-39(40-37)31-23-22-30-34-28(31)20-13-21-29(34)35-32(24-14-7-5-8-15-24)26-18-11-12-19-27(26)33(36(30)35)25-16-9-6-10-17-25;33-27-19-18-26-30-24(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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-23H,1-4H3;1-19H;1-8H3
InChIKeyBEOHDALGBJNVIG-UHFFFAOYSA-N
MW1267.83 g/mol
LogP21.26
Rot. Bonds6

About 3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157324586) has the molecular formula C82H74B3BrO6 and a molecular weight of 1267.83 g/mol. Its IUPAC name is 3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID157324586
Molecular FormulaC82H74B3BrO6
Molecular Weight1267.83 g/mol
Exact Mass1266.49
IUPAC Name3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)OC1(C)C
InChIInChI=1S/C38H31BO2.C32H19Br.C12H24B2O4/c1-37(2)38(3,4)41-39(40-37)31-23-22-30-34-28(31)20-13-21-29(34)35-32(24-14-7-5-8-15-24)26-18-11-12-19-27(26)33(36(30)35)25-16-9-6-10-17-25;33-27-19-18-26-30-24(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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-23H,1-4H3;1-19H;1-8H3
InChIKeyBEOHDALGBJNVIG-UHFFFAOYSA-N
XLogP21.26
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.83
LogP ≤ 521.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane
CID 149018702
5-bromoacenaphthylene;bis(3-bromo-7,12-diphenylbenzo[k]fluoranthene);1,3-diphenyl-2-benzofuran;2-fluoranthen-3-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium;tetrakis(triphenylphosphane)
CID 159746379
CID 157221354
CID 157221354
23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene;2-(5,12-diphenyl-23-nonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(34),21,23,25,27,29(33),30-heptadecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular fluorine;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;dihydrofluoride
CID 158152725
2-[7,10-bis(2-methylphenyl)fluoranthen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155645850
2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142347613
3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene
CID 71071926
2-[7,12-bis(3,5-dimethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159566073
3,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;4,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;1-bromo-3-iodobenzene;2-[7,12-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[7,12-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane
CID 158172044
3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene
CID 67349188
2-(4,6-diphenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156803724
1-(4-bromophenyl)-6-phenylpyrene;1,4-dibromobenzene;4,4,5,5-tetramethyl-2-(6-phenylpyren-1-yl)-1,3,2-dioxaborolane
CID 158526891

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157324586) is 3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)OC1(C)C.
What is the InChIKey of 3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is BEOHDALGBJNVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31BO2.C32H19Br.C12H24B2O4/c1-37(2)38(3,4)41-39(40-37)31-23-22-30-34-28(31)20-13-21-29(34)35-32(24-14-7-5-8-15-24)26-18-11-12-19-27(26)33(36(30)35)25-16-9-6-10-17-25;33-27-19-18-26-30-24(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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-23H,1-4H3;1-19H;1-8H3.
What are the key properties of 3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1267.83 g/mol, XLogP of 21.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157324586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).