1-bromo-4-[4-(4-butylphenyl)phenyl]-5-dodecan-2-yl-2-dodecylbenzene

C46H69Br — CID 118901957

IUPAC1-bromo-4-[4-(4-butylphenyl)phenyl]-5-dodecan-2-yl-2-dodecylbenzene
SMILESCCCCCCCCCCCCc1cc(-c2ccc(-c3ccc(CCCC)cc3)cc2)c(C(C)CCCCCCCCCC)cc1Br
InChIInChI=1S/C46H69Br/c1-5-8-11-13-15-17-18-20-22-24-27-43-36-45(44(37-46(43)47)38(4)25-23-21-19-16-14-12-9-6-2)42-34-32-41(33-35-42)40-30-28-39(29-31-40)26-10-7-3/h28-38H,5-27H2,1-4H3
InChIKeyCJBVPDPJAAHIAA-UHFFFAOYSA-N
MW701.96 g/mol
LogP16.22
Rot. Bonds26

About 1-bromo-4-[4-(4-butylphenyl)phenyl]-5-dodecan-2-yl-2-dodecylbenzene

1-bromo-4-[4-(4-butylphenyl)phenyl]-5-dodecan-2-yl-2-dodecylbenzene (PubChem CID 118901957) has the molecular formula C46H69Br and a molecular weight of 701.96 g/mol. Its IUPAC name is 1-bromo-4-[4-(4-butylphenyl)phenyl]-5-dodecan-2-yl-2-dodecylbenzene.

Molecular Properties

Compound Name1-bromo-4-[4-(4-butylphenyl)phenyl]-5-dodecan-2-yl-2-dodecylbenzene
PubChem CID118901957
Molecular FormulaC46H69Br
Molecular Weight701.96 g/mol
Exact Mass700.46
IUPAC Name1-bromo-4-[4-(4-butylphenyl)phenyl]-5-dodecan-2-yl-2-dodecylbenzene
SMILESCCCCCCCCCCCCc1cc(-c2ccc(-c3ccc(CCCC)cc3)cc2)c(C(C)CCCCCCCCCC)cc1Br
InChIInChI=1S/C46H69Br/c1-5-8-11-13-15-17-18-20-22-24-27-43-36-45(44(37-46(43)47)38(4)25-23-21-19-16-14-12-9-6-2)42-34-32-41(33-35-42)40-30-28-39(29-31-40)26-10-7-3/h28-38H,5-27H2,1-4H3
InChIKeyCJBVPDPJAAHIAA-UHFFFAOYSA-N
XLogP16.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.96
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-dodecan-2-yl-4-dodecyl-5-[4-(4-methylphenyl)phenyl]-2-[4-(4-pentylphenyl)phenyl]benzene
CID 123744117
1-bromo-4-[4-[4-[4-[4-[4-[2,5-dihexyl-4-(4-phenylphenyl)phenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene
CID 169036195
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene
CID 129157265
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
4-butyl-2,6-di(icosan-2-yl)phenol
CID 21499273
2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene
CID 132938317
1-butyl-4-nonylbenzene
CID 59545302
1-heptyl-4-(4-propan-2-ylphenyl)benzene
CID 58842076
1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene
CID 102042747

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-(4-butylphenyl)phenyl]-5-dodecan-2-yl-2-dodecylbenzene?
The IUPAC name of 1-bromo-4-[4-(4-butylphenyl)phenyl]-5-dodecan-2-yl-2-dodecylbenzene (CID 118901957) is 1-bromo-4-[4-(4-butylphenyl)phenyl]-5-dodecan-2-yl-2-dodecylbenzene.
What is the SMILES notation for 1-bromo-4-[4-(4-butylphenyl)phenyl]-5-dodecan-2-yl-2-dodecylbenzene?
The canonical SMILES for 1-bromo-4-[4-(4-butylphenyl)phenyl]-5-dodecan-2-yl-2-dodecylbenzene is CCCCCCCCCCCCc1cc(-c2ccc(-c3ccc(CCCC)cc3)cc2)c(C(C)CCCCCCCCCC)cc1Br.
What is the InChIKey of 1-bromo-4-[4-(4-butylphenyl)phenyl]-5-dodecan-2-yl-2-dodecylbenzene?
The InChIKey is CJBVPDPJAAHIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H69Br/c1-5-8-11-13-15-17-18-20-22-24-27-43-36-45(44(37-46(43)47)38(4)25-23-21-19-16-14-12-9-6-2)42-34-32-41(33-35-42)40-30-28-39(29-31-40)26-10-7-3/h28-38H,5-27H2,1-4H3.
What are the key properties of 1-bromo-4-[4-(4-butylphenyl)phenyl]-5-dodecan-2-yl-2-dodecylbenzene?
1-bromo-4-[4-(4-butylphenyl)phenyl]-5-dodecan-2-yl-2-dodecylbenzene has a molecular weight of 701.96 g/mol, XLogP of 16.22, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-(4-butylphenyl)phenyl]-5-dodecan-2-yl-2-dodecylbenzene is sourced from PubChem (CID 118901957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).