4-bromo-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene;1-[2-(4-butylphenyl)ethynyl]-4-[4-(4-butylphenyl)phenyl]-2-ethylbenzene;[4-(4-butylphenyl)phenyl]boronic acid;methanethiol

C73H82BBrO2S — CID 161067664

IUPAC4-bromo-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene;1-[2-(4-butylphenyl)ethynyl]-4-[4-(4-butylphenyl)phenyl]-2-ethylbenzene;[4-(4-butylphenyl)phenyl]boronic acid;methanethiol
SMILESCCCCc1ccc(-c2ccc(B(O)O)cc2)cc1.CCCCc1ccc(C#Cc2ccc(-c3ccc(-c4ccc(CCCC)cc4)cc3)cc2CC)cc1.CCCCc1ccc(C#Cc2ccc(Br)cc2CC)cc1.CS
InChIInChI=1S/C36H38.C20H21Br.C16H19BO2.CH4S/c1-4-7-9-28-11-13-30(14-12-28)17-18-32-25-26-36(27-31(32)6-3)35-23-21-34(22-24-35)33-19-15-29(16-20-33)10-8-5-2;1-3-5-6-16-7-9-17(10-8-16)11-12-19-13-14-20(21)15-18(19)4-2;1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19;1-2/h11-16,19-27H,4-10H2,1-3H3;7-10,13-15H,3-6H2,1-2H3;5-12,18-19H,2-4H2,1H3;2H,1H3
InChIKeyUEFWSXBQECIMMM-UHFFFAOYSA-N
MW1114.24 g/mol
LogP18.34
Rot. Bonds18

About 4-bromo-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene;1-[2-(4-butylphenyl)ethynyl]-4-[4-(4-butylphenyl)phenyl]-2-ethylbenzene;[4-(4-butylphenyl)phenyl]boronic acid;methanethiol

4-bromo-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene;1-[2-(4-butylphenyl)ethynyl]-4-[4-(4-butylphenyl)phenyl]-2-ethylbenzene;[4-(4-butylphenyl)phenyl]boronic acid;methanethiol (PubChem CID 161067664) has the molecular formula C73H82BBrO2S and a molecular weight of 1114.24 g/mol. Its IUPAC name is 4-bromo-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene;1-[2-(4-butylphenyl)ethynyl]-4-[4-(4-butylphenyl)phenyl]-2-ethylbenzene;[4-(4-butylphenyl)phenyl]boronic acid;methanethiol.

Molecular Properties

Compound Name4-bromo-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene;1-[2-(4-butylphenyl)ethynyl]-4-[4-(4-butylphenyl)phenyl]-2-ethylbenzene;[4-(4-butylphenyl)phenyl]boronic acid;methanethiol
PubChem CID161067664
Molecular FormulaC73H82BBrO2S
Molecular Weight1114.24 g/mol
Exact Mass1112.53
IUPAC Name4-bromo-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene;1-[2-(4-butylphenyl)ethynyl]-4-[4-(4-butylphenyl)phenyl]-2-ethylbenzene;[4-(4-butylphenyl)phenyl]boronic acid;methanethiol
SMILESCCCCc1ccc(-c2ccc(B(O)O)cc2)cc1.CCCCc1ccc(C#Cc2ccc(-c3ccc(-c4ccc(CCCC)cc4)cc3)cc2CC)cc1.CCCCc1ccc(C#Cc2ccc(Br)cc2CC)cc1.CS
InChIInChI=1S/C36H38.C20H21Br.C16H19BO2.CH4S/c1-4-7-9-28-11-13-30(14-12-28)17-18-32-25-26-36(27-31(32)6-3)35-23-21-34(22-24-35)33-19-15-29(16-20-33)10-8-5-2;1-3-5-6-16-7-9-17(10-8-16)11-12-19-13-14-20(21)15-18(19)4-2;1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19;1-2/h11-16,19-27H,4-10H2,1-3H3;7-10,13-15H,3-6H2,1-2H3;5-12,18-19H,2-4H2,1H3;2H,1H3
InChIKeyUEFWSXBQECIMMM-UHFFFAOYSA-N
XLogP18.34
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.24
LogP ≤ 518.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-bromo-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene;1-[2-(4-butylphenyl)ethynyl]-4-[4-(4-butylphenyl)phenyl]-2-ethylbenzene;[4-(4-butylphenyl)phenyl]boronic acid;methanethiol with MolForge

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Related Compounds

4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
CID 101009972
4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene
CID 122435256
1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene
CID 161041232
1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene
CID 122420807
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
1-bromo-4-butylbenzene;4-(4-butylphenyl)benzoic acid;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-butylphenyl)benzoate
CID 159536627
2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 101366720
2-[4-[2-(4-bromo-2-ethylphenyl)ethynyl]phenoxy]ethanol
CID 18751421
4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 101015043
5-[4-[4-[2-(4-butylphenyl)ethynyl]-3-ethylphenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 123849859
1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
CID 123495791
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene;1-[2-(4-butylphenyl)ethynyl]-4-[4-(4-butylphenyl)phenyl]-2-ethylbenzene;[4-(4-butylphenyl)phenyl]boronic acid;methanethiol?
The IUPAC name of 4-bromo-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene;1-[2-(4-butylphenyl)ethynyl]-4-[4-(4-butylphenyl)phenyl]-2-ethylbenzene;[4-(4-butylphenyl)phenyl]boronic acid;methanethiol (CID 161067664) is 4-bromo-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene;1-[2-(4-butylphenyl)ethynyl]-4-[4-(4-butylphenyl)phenyl]-2-ethylbenzene;[4-(4-butylphenyl)phenyl]boronic acid;methanethiol.
What is the SMILES notation for 4-bromo-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene;1-[2-(4-butylphenyl)ethynyl]-4-[4-(4-butylphenyl)phenyl]-2-ethylbenzene;[4-(4-butylphenyl)phenyl]boronic acid;methanethiol?
The canonical SMILES for 4-bromo-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene;1-[2-(4-butylphenyl)ethynyl]-4-[4-(4-butylphenyl)phenyl]-2-ethylbenzene;[4-(4-butylphenyl)phenyl]boronic acid;methanethiol is CCCCc1ccc(-c2ccc(B(O)O)cc2)cc1.CCCCc1ccc(C#Cc2ccc(-c3ccc(-c4ccc(CCCC)cc4)cc3)cc2CC)cc1.CCCCc1ccc(C#Cc2ccc(Br)cc2CC)cc1.CS.
What is the InChIKey of 4-bromo-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene;1-[2-(4-butylphenyl)ethynyl]-4-[4-(4-butylphenyl)phenyl]-2-ethylbenzene;[4-(4-butylphenyl)phenyl]boronic acid;methanethiol?
The InChIKey is UEFWSXBQECIMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38.C20H21Br.C16H19BO2.CH4S/c1-4-7-9-28-11-13-30(14-12-28)17-18-32-25-26-36(27-31(32)6-3)35-23-21-34(22-24-35)33-19-15-29(16-20-33)10-8-5-2;1-3-5-6-16-7-9-17(10-8-16)11-12-19-13-14-20(21)15-18(19)4-2;1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19;1-2/h11-16,19-27H,4-10H2,1-3H3;7-10,13-15H,3-6H2,1-2H3;5-12,18-19H,2-4H2,1H3;2H,1H3.
What are the key properties of 4-bromo-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene;1-[2-(4-butylphenyl)ethynyl]-4-[4-(4-butylphenyl)phenyl]-2-ethylbenzene;[4-(4-butylphenyl)phenyl]boronic acid;methanethiol?
4-bromo-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene;1-[2-(4-butylphenyl)ethynyl]-4-[4-(4-butylphenyl)phenyl]-2-ethylbenzene;[4-(4-butylphenyl)phenyl]boronic acid;methanethiol has a molecular weight of 1114.24 g/mol, XLogP of 18.34, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene;1-[2-(4-butylphenyl)ethynyl]-4-[4-(4-butylphenyl)phenyl]-2-ethylbenzene;[4-(4-butylphenyl)phenyl]boronic acid;methanethiol is sourced from PubChem (CID 161067664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).