1-bromo-4-(4-bromophenyl)benzene;1-(4-butylphenyl)-4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]-2-propylbenzene;2-[4-(4-butylphenyl)-3-propylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

C82H97BBr2O2 — CID 162054691

IUPAC1-bromo-4-(4-bromophenyl)benzene;1-(4-butylphenyl)-4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]-2-propylbenzene;2-[4-(4-butylphenyl)-3-propylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
SMILESBrc1ccc(-c2ccc(Br)cc2)cc1.C.CCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCC)cc5)c(CCC)c4)cc3)cc2CCC)cc1.CCCCc1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2CCC)cc1
InChIInChI=1S/C44H50.C25H35BO2.C12H8Br2.CH4/c1-5-9-13-33-15-19-37(20-16-33)43-29-27-39(31-41(43)11-7-3)35-23-25-36(26-24-35)40-28-30-44(42(32-40)12-8-4)38-21-17-34(18-22-38)14-10-6-2;1-7-9-11-19-12-14-20(15-13-19)23-17-16-22(18-21(23)10-8-2)26-27-24(3,4)25(5,6)28-26;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;/h15-32H,5-14H2,1-4H3;12-18H,7-11H2,1-6H3;1-8H;1H4
InChIKeyYZACVVOHTBIMBV-UHFFFAOYSA-N
MW1285.30 g/mol
LogP24.41
Rot. Bonds22

About 1-bromo-4-(4-bromophenyl)benzene;1-(4-butylphenyl)-4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]-2-propylbenzene;2-[4-(4-butylphenyl)-3-propylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

1-bromo-4-(4-bromophenyl)benzene;1-(4-butylphenyl)-4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]-2-propylbenzene;2-[4-(4-butylphenyl)-3-propylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (PubChem CID 162054691) has the molecular formula C82H97BBr2O2 and a molecular weight of 1285.30 g/mol. Its IUPAC name is 1-bromo-4-(4-bromophenyl)benzene;1-(4-butylphenyl)-4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]-2-propylbenzene;2-[4-(4-butylphenyl)-3-propylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.

Molecular Properties

Compound Name1-bromo-4-(4-bromophenyl)benzene;1-(4-butylphenyl)-4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]-2-propylbenzene;2-[4-(4-butylphenyl)-3-propylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
PubChem CID162054691
Molecular FormulaC82H97BBr2O2
Molecular Weight1285.30 g/mol
Exact Mass1282.59
IUPAC Name1-bromo-4-(4-bromophenyl)benzene;1-(4-butylphenyl)-4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]-2-propylbenzene;2-[4-(4-butylphenyl)-3-propylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
SMILESBrc1ccc(-c2ccc(Br)cc2)cc1.C.CCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCC)cc5)c(CCC)c4)cc3)cc2CCC)cc1.CCCCc1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2CCC)cc1
InChIInChI=1S/C44H50.C25H35BO2.C12H8Br2.CH4/c1-5-9-13-33-15-19-37(20-16-33)43-29-27-39(31-41(43)11-7-3)35-23-25-36(26-24-35)40-28-30-44(42(32-40)12-8-4)38-21-17-34(18-22-38)14-10-6-2;1-7-9-11-19-12-14-20(15-13-19)23-17-16-22(18-21(23)10-8-2)26-27-24(3,4)25(5,6)28-26;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;/h15-32H,5-14H2,1-4H3;12-18H,7-11H2,1-6H3;1-8H;1H4
InChIKeyYZACVVOHTBIMBV-UHFFFAOYSA-N
XLogP24.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001285.30
LogP ≤ 524.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylphenyl)-4-[4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]phenyl]-2-propylbenzene
CID 158517315
N-[4-(2-butyl-4-pentylphenyl)phenyl]-N-[4-(2,4-dibutylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 178088787
1-butyl-4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]-2-propylbenzene
CID 123979323
N-[4-(4-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 153472793
2-ethyl-4-[4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 142281639
4-(4-butylphenyl)-1-[4-(4-butylphenyl)-2-methylphenyl]-2-propylbenzene
CID 159588973
3,5-bis[4-(3-hydroxypropyl)phenyl]phenol;3,5-dibromophenol;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 158680845
1,6-bis[4-[(E)-2-(4-butylphenyl)ethenyl]phenyl]pyrene;1-bromo-4-[(E)-2-(4-butylphenyl)ethenyl]benzene;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane
CID 161202085
1-(4-bromophenyl)-2-methyl-4-(4-pentylphenyl)benzene
CID 126599984
N,N-bis(4-bromophenyl)-4-butylaniline;2-bromo-3-hexylthiophene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158983911
4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160683905
2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71446323

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(4-bromophenyl)benzene;1-(4-butylphenyl)-4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]-2-propylbenzene;2-[4-(4-butylphenyl)-3-propylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The IUPAC name of 1-bromo-4-(4-bromophenyl)benzene;1-(4-butylphenyl)-4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]-2-propylbenzene;2-[4-(4-butylphenyl)-3-propylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (CID 162054691) is 1-bromo-4-(4-bromophenyl)benzene;1-(4-butylphenyl)-4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]-2-propylbenzene;2-[4-(4-butylphenyl)-3-propylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.
What is the SMILES notation for 1-bromo-4-(4-bromophenyl)benzene;1-(4-butylphenyl)-4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]-2-propylbenzene;2-[4-(4-butylphenyl)-3-propylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The canonical SMILES for 1-bromo-4-(4-bromophenyl)benzene;1-(4-butylphenyl)-4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]-2-propylbenzene;2-[4-(4-butylphenyl)-3-propylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is Brc1ccc(-c2ccc(Br)cc2)cc1.C.CCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCC)cc5)c(CCC)c4)cc3)cc2CCC)cc1.CCCCc1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2CCC)cc1.
What is the InChIKey of 1-bromo-4-(4-bromophenyl)benzene;1-(4-butylphenyl)-4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]-2-propylbenzene;2-[4-(4-butylphenyl)-3-propylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The InChIKey is YZACVVOHTBIMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50.C25H35BO2.C12H8Br2.CH4/c1-5-9-13-33-15-19-37(20-16-33)43-29-27-39(31-41(43)11-7-3)35-23-25-36(26-24-35)40-28-30-44(42(32-40)12-8-4)38-21-17-34(18-22-38)14-10-6-2;1-7-9-11-19-12-14-20(15-13-19)23-17-16-22(18-21(23)10-8-2)26-27-24(3,4)25(5,6)28-26;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;/h15-32H,5-14H2,1-4H3;12-18H,7-11H2,1-6H3;1-8H;1H4.
What are the key properties of 1-bromo-4-(4-bromophenyl)benzene;1-(4-butylphenyl)-4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]-2-propylbenzene;2-[4-(4-butylphenyl)-3-propylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
1-bromo-4-(4-bromophenyl)benzene;1-(4-butylphenyl)-4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]-2-propylbenzene;2-[4-(4-butylphenyl)-3-propylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane has a molecular weight of 1285.30 g/mol, XLogP of 24.41, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-bromophenyl)benzene;1-(4-butylphenyl)-4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]-2-propylbenzene;2-[4-(4-butylphenyl)-3-propylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is sourced from PubChem (CID 162054691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).