1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene

C56H78Br2O2 — CID 100947550

IUPAC1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene
SMILESCCCCCCCCCCCCCCOc1ccc(C2C(c3ccc(Br)cc3)C(c3ccc(OCCCCCCCCCCCCCC)cc3)C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C56H78Br2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-43-59-51-39-31-47(32-40-51)55-53(45-27-35-49(57)36-28-45)56(54(55)46-29-37-50(58)38-30-46)48-33-41-52(42-34-48)60-44-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-42,53-56H,3-26,43-44H2,1-2H3
InChIKeyADDOGDRBCSAYGN-UHFFFAOYSA-N
MW943.05 g/mol
LogP18.82
Rot. Bonds32

About 1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene

1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene (PubChem CID 100947550) has the molecular formula C56H78Br2O2 and a molecular weight of 943.05 g/mol. Its IUPAC name is 1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene.

Molecular Properties

Compound Name1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene
PubChem CID100947550
Molecular FormulaC56H78Br2O2
Molecular Weight943.05 g/mol
Exact Mass940.44
IUPAC Name1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene
SMILESCCCCCCCCCCCCCCOc1ccc(C2C(c3ccc(Br)cc3)C(c3ccc(OCCCCCCCCCCCCCC)cc3)C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C56H78Br2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-43-59-51-39-31-47(32-40-51)55-53(45-27-35-49(57)36-28-45)56(54(55)46-29-37-50(58)38-30-46)48-33-41-52(42-34-48)60-44-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-42,53-56H,3-26,43-44H2,1-2H3
InChIKeyADDOGDRBCSAYGN-UHFFFAOYSA-N
XLogP18.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.05
LogP ≤ 518.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256
1,4-dipentoxybenzene
CID 18314717
6-(4-bromophenoxy)hexyl-butylazanium
CID 2249695
1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene
CID 134249125
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-bromo-4-(2-pentylsulfanylethoxy)benzene
CID 107754232
2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole
CID 23497956
1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene
CID 71377683
1-methoxy-4-tetradecoxybenzene
CID 91712423

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene?
The IUPAC name of 1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene (CID 100947550) is 1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene.
What is the SMILES notation for 1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene?
The canonical SMILES for 1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene is CCCCCCCCCCCCCCOc1ccc(C2C(c3ccc(Br)cc3)C(c3ccc(OCCCCCCCCCCCCCC)cc3)C2c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene?
The InChIKey is ADDOGDRBCSAYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78Br2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-43-59-51-39-31-47(32-40-51)55-53(45-27-35-49(57)36-28-45)56(54(55)46-29-37-50(58)38-30-46)48-33-41-52(42-34-48)60-44-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-42,53-56H,3-26,43-44H2,1-2H3.
What are the key properties of 1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene?
1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene has a molecular weight of 943.05 g/mol, XLogP of 18.82, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene is sourced from PubChem (CID 100947550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).