1-bromo-4-(4-bromobutyl)benzene;1-bromo-4-[4-(4-ethenylphenoxy)butyl]benzene;[4-[4-(4-bromophenyl)butoxy]phenyl]methanol;4-hydroxybenzaldehyde;oxolane;bis(tritide)

C56H66Br4O6-2 — CID 159613498

IUPAC1-bromo-4-(4-bromobutyl)benzene;1-bromo-4-[4-(4-ethenylphenoxy)butyl]benzene;[4-[4-(4-bromophenyl)butoxy]phenyl]methanol;4-hydroxybenzaldehyde;oxolane;bis(tritide)
SMILESBrCCCCc1ccc(Br)cc1.C1CCOC1.C=Cc1ccc(OCCCCc2ccc(Br)cc2)cc1.O=Cc1ccc(O)cc1.OCc1ccc(OCCCCc2ccc(Br)cc2)cc1.[3H-].[3H-]
InChIInChI=1S/C18H19BrO.C17H19BrO2.C10H12Br2.C7H6O2.C4H8O.2H/c1-2-15-8-12-18(13-9-15)20-14-4-3-5-16-6-10-17(19)11-7-16;18-16-8-4-14(5-9-16)3-1-2-12-20-17-10-6-15(13-19)7-11-17;11-8-2-1-3-9-4-6-10(12)7-5-9;8-5-6-1-3-7(9)4-2-6;1-2-4-5-3-1;;/h2,6-13H,1,3-5,14H2;4-11,19H,1-3,12-13H2;4-7H,1-3,8H2;1-5,9H;1-4H2;;/q;;;;;2*-1/i;;;;;2*1+2
InChIKeyMMZQFGMNQODCSS-XALNPOHLSA-N
MW1158.77 g/mol
LogP16.23
Rot. Bonds19

About 1-bromo-4-(4-bromobutyl)benzene;1-bromo-4-[4-(4-ethenylphenoxy)butyl]benzene;[4-[4-(4-bromophenyl)butoxy]phenyl]methanol;4-hydroxybenzaldehyde;oxolane;bis(tritide)

1-bromo-4-(4-bromobutyl)benzene;1-bromo-4-[4-(4-ethenylphenoxy)butyl]benzene;[4-[4-(4-bromophenyl)butoxy]phenyl]methanol;4-hydroxybenzaldehyde;oxolane;bis(tritide) (PubChem CID 159613498) has the molecular formula C56H66Br4O6-2 and a molecular weight of 1158.77 g/mol. Its IUPAC name is 1-bromo-4-(4-bromobutyl)benzene;1-bromo-4-[4-(4-ethenylphenoxy)butyl]benzene;[4-[4-(4-bromophenyl)butoxy]phenyl]methanol;4-hydroxybenzaldehyde;oxolane;bis(tritide).

Molecular Properties

Compound Name1-bromo-4-(4-bromobutyl)benzene;1-bromo-4-[4-(4-ethenylphenoxy)butyl]benzene;[4-[4-(4-bromophenyl)butoxy]phenyl]methanol;4-hydroxybenzaldehyde;oxolane;bis(tritide)
PubChem CID159613498
Molecular FormulaC56H66Br4O6-2
Molecular Weight1158.77 g/mol
Exact Mass1154.18
IUPAC Name1-bromo-4-(4-bromobutyl)benzene;1-bromo-4-[4-(4-ethenylphenoxy)butyl]benzene;[4-[4-(4-bromophenyl)butoxy]phenyl]methanol;4-hydroxybenzaldehyde;oxolane;bis(tritide)
SMILESBrCCCCc1ccc(Br)cc1.C1CCOC1.C=Cc1ccc(OCCCCc2ccc(Br)cc2)cc1.O=Cc1ccc(O)cc1.OCc1ccc(OCCCCc2ccc(Br)cc2)cc1.[3H-].[3H-]
InChIInChI=1S/C18H19BrO.C17H19BrO2.C10H12Br2.C7H6O2.C4H8O.2H/c1-2-15-8-12-18(13-9-15)20-14-4-3-5-16-6-10-17(19)11-7-16;18-16-8-4-14(5-9-16)3-1-2-12-20-17-10-6-15(13-19)7-11-17;11-8-2-1-3-9-4-6-10(12)7-5-9;8-5-6-1-3-7(9)4-2-6;1-2-4-5-3-1;;/h2,6-13H,1,3-5,14H2;4-11,19H,1-3,12-13H2;4-7H,1-3,8H2;1-5,9H;1-4H2;;/q;;;;;2*-1/i;;;;;2*1+2
InChIKeyMMZQFGMNQODCSS-XALNPOHLSA-N
XLogP16.23
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001158.77
LogP ≤ 516.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde
CID 162220767
4-[4-(4-formylphenoxy)butyl]benzaldehyde
CID 87112127
10-bromodecan-1-ol;4-hydroxybenzaldehyde;4-(10-hydroxydecoxy)benzaldehyde;tris(phosphanyl)phosphane
CID 157178006
1-bromo-4-methylbenzene;[4-[[4-(bromomethyl)phenoxy]methyl]phenyl]-dimethyl-[3-(4-methylphenyl)propyl]silane;[4-(bromomethyl)phenyl]-dimethyl-prop-2-enylsilane;4-[(4-bromophenyl)methoxy]benzaldehyde;[4-[dimethyl-[3-(4-methylphenyl)propyl]silyl]phenyl]methanol;4-[[4-[dimethyl-[3-(4-methylphenyl)propyl]silyl]phenyl]methoxy]benzaldehyde;[4-[[4-[dimethyl-[3-(4-methylphenyl)propyl]silyl]phenyl]methoxy]phenyl]methanol;[4-[[4-[dimethyl(prop-2-enyl)silyl]phenyl]methoxy]phenyl]methanol;4-hydroxybenzaldehyde;4-(hydroxymethyl)phenol;methane
CID 161170534
4-[6-(4-bromophenoxy)hexoxy]benzaldehyde
CID 155015621
4-(10-bromodecoxy)benzaldehyde
CID 71345265
(4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde
CID 158921526
magnesium;1-bromo-4-(bromomethyl)benzene;1-bromo-4-non-8-enylbenzene;8-bromooct-1-ene;hydride;oxolane
CID 160707778
(4-hydroxyphenyl)methyl 4-(4-formylphenoxy)butanoate
CID 142024607
[4-[(4-ethenylphenyl)methoxy]phenyl]methanol
CID 19105443
4-ethenylphenol;(4-ethenylphenyl)methanol;phosphane;vanadium
CID 158621664
bis[(4-ethenylphenyl)methyl] propanedioate;(4-ethenylphenyl)methanol;3-[(4-ethenylphenyl)methoxy]-3-oxopropanoic acid;oxolane;propanedioic acid
CID 160765372

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(4-bromobutyl)benzene;1-bromo-4-[4-(4-ethenylphenoxy)butyl]benzene;[4-[4-(4-bromophenyl)butoxy]phenyl]methanol;4-hydroxybenzaldehyde;oxolane;bis(tritide)?
The IUPAC name of 1-bromo-4-(4-bromobutyl)benzene;1-bromo-4-[4-(4-ethenylphenoxy)butyl]benzene;[4-[4-(4-bromophenyl)butoxy]phenyl]methanol;4-hydroxybenzaldehyde;oxolane;bis(tritide) (CID 159613498) is 1-bromo-4-(4-bromobutyl)benzene;1-bromo-4-[4-(4-ethenylphenoxy)butyl]benzene;[4-[4-(4-bromophenyl)butoxy]phenyl]methanol;4-hydroxybenzaldehyde;oxolane;bis(tritide).
What is the SMILES notation for 1-bromo-4-(4-bromobutyl)benzene;1-bromo-4-[4-(4-ethenylphenoxy)butyl]benzene;[4-[4-(4-bromophenyl)butoxy]phenyl]methanol;4-hydroxybenzaldehyde;oxolane;bis(tritide)?
The canonical SMILES for 1-bromo-4-(4-bromobutyl)benzene;1-bromo-4-[4-(4-ethenylphenoxy)butyl]benzene;[4-[4-(4-bromophenyl)butoxy]phenyl]methanol;4-hydroxybenzaldehyde;oxolane;bis(tritide) is BrCCCCc1ccc(Br)cc1.C1CCOC1.C=Cc1ccc(OCCCCc2ccc(Br)cc2)cc1.O=Cc1ccc(O)cc1.OCc1ccc(OCCCCc2ccc(Br)cc2)cc1.[3H-].[3H-].
What is the InChIKey of 1-bromo-4-(4-bromobutyl)benzene;1-bromo-4-[4-(4-ethenylphenoxy)butyl]benzene;[4-[4-(4-bromophenyl)butoxy]phenyl]methanol;4-hydroxybenzaldehyde;oxolane;bis(tritide)?
The InChIKey is MMZQFGMNQODCSS-XALNPOHLSA-N. The full InChI is InChI=1S/C18H19BrO.C17H19BrO2.C10H12Br2.C7H6O2.C4H8O.2H/c1-2-15-8-12-18(13-9-15)20-14-4-3-5-16-6-10-17(19)11-7-16;18-16-8-4-14(5-9-16)3-1-2-12-20-17-10-6-15(13-19)7-11-17;11-8-2-1-3-9-4-6-10(12)7-5-9;8-5-6-1-3-7(9)4-2-6;1-2-4-5-3-1;;/h2,6-13H,1,3-5,14H2;4-11,19H,1-3,12-13H2;4-7H,1-3,8H2;1-5,9H;1-4H2;;/q;;;;;2*-1/i;;;;;2*1+2.
What are the key properties of 1-bromo-4-(4-bromobutyl)benzene;1-bromo-4-[4-(4-ethenylphenoxy)butyl]benzene;[4-[4-(4-bromophenyl)butoxy]phenyl]methanol;4-hydroxybenzaldehyde;oxolane;bis(tritide)?
1-bromo-4-(4-bromobutyl)benzene;1-bromo-4-[4-(4-ethenylphenoxy)butyl]benzene;[4-[4-(4-bromophenyl)butoxy]phenyl]methanol;4-hydroxybenzaldehyde;oxolane;bis(tritide) has a molecular weight of 1158.77 g/mol, XLogP of 16.23, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-bromobutyl)benzene;1-bromo-4-[4-(4-ethenylphenoxy)butyl]benzene;[4-[4-(4-bromophenyl)butoxy]phenyl]methanol;4-hydroxybenzaldehyde;oxolane;bis(tritide) is sourced from PubChem (CID 159613498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).