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

C48H50B2O4 — CID 159566073

IUPAC2-[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
SMILESCc1cc(C)cc(-c2c3c(c(-c4cc(C)cc(C)c4)c4cc(B5OC(C)(C)C(C)(C)O5)ccc24)-c2ccc(B4OC(C)(C)C(C)(C)O4)c4cccc-3c24)c1
InChIInChI=1S/C48H50B2O4/c1-27-20-28(2)23-31(22-27)40-34-17-16-33(49-51-45(5,6)46(7,8)52-49)26-38(34)41(32-24-29(3)21-30(4)25-32)44-37-18-19-39(50-53-47(9,10)48(11,12)54-50)35-14-13-15-36(42(35)37)43(40)44/h13-26H,1-12H3
InChIKeyYFBWHSABFLMDOT-UHFFFAOYSA-N
MW712.55 g/mol
LogP10.81
Rot. Bonds4

About 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

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 (PubChem CID 159566073) has the molecular formula C48H50B2O4 and a molecular weight of 712.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159566073
Molecular FormulaC48H50B2O4
Molecular Weight712.55 g/mol
Exact Mass712.39
IUPAC Name2-[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
SMILESCc1cc(C)cc(-c2c3c(c(-c4cc(C)cc(C)c4)c4cc(B5OC(C)(C)C(C)(C)O5)ccc24)-c2ccc(B4OC(C)(C)C(C)(C)O4)c4cccc-3c24)c1
InChIInChI=1S/C48H50B2O4/c1-27-20-28(2)23-31(22-27)40-34-17-16-33(49-51-45(5,6)46(7,8)52-49)26-38(34)41(32-24-29(3)21-30(4)25-32)44-37-18-19-39(50-53-47(9,10)48(11,12)54-50)35-14-13-15-36(42(35)37)43(40)44/h13-26H,1-12H3
InChIKeyYFBWHSABFLMDOT-UHFFFAOYSA-N
XLogP10.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.55
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
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
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-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
7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene
CID 157207243
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
2-[6,12-bis(2,6-dimethylphenyl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58501190
4,4,5,5-tetramethyl-2-[4-(3-methylphenyl)phenyl]-1,3,2-dioxaborolane
CID 131375544
4,4,5,5-tetramethyl-2-(8-naphthalen-1-ylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 176598706
4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-3-yl-1,3,2-dioxaborolane
CID 140873235
2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]triphenylene;2-bromotriphenylene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
CID 161045920

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(-c2c3c(c(-c4cc(C)cc(C)c4)c4cc(B5OC(C)(C)C(C)(C)O5)ccc24)-c2ccc(B4OC(C)(C)C(C)(C)O4)c4cccc-3c24)c1.
What is the InChIKey of 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?
The InChIKey is YFBWHSABFLMDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50B2O4/c1-27-20-28(2)23-31(22-27)40-34-17-16-33(49-51-45(5,6)46(7,8)52-49)26-38(34)41(32-24-29(3)21-30(4)25-32)44-37-18-19-39(50-53-47(9,10)48(11,12)54-50)35-14-13-15-36(42(35)37)43(40)44/h13-26H,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 712.55 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159566073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).