1-bromo-4-[3-[(4-bromophenyl)methylidene]-2-butylhept-1-enyl]benzene

C24H28Br2 — CID 87701938

IUPAC1-bromo-4-[3-[(4-bromophenyl)methylidene]-2-butylhept-1-enyl]benzene
SMILESCCCCC(=Cc1ccc(Br)cc1)C(=Cc1ccc(Br)cc1)CCCC
InChIInChI=1S/C24H28Br2/c1-3-5-7-21(17-19-9-13-23(25)14-10-19)22(8-6-4-2)18-20-11-15-24(26)16-12-20/h9-18H,3-8H2,1-2H3
InChIKeyCEWJKPAMTJVHBH-UHFFFAOYSA-N
MW476.30 g/mol
LogP9.06
Rot. Bonds9

About 1-bromo-4-[3-[(4-bromophenyl)methylidene]-2-butylhept-1-enyl]benzene

1-bromo-4-[3-[(4-bromophenyl)methylidene]-2-butylhept-1-enyl]benzene (PubChem CID 87701938) has the molecular formula C24H28Br2 and a molecular weight of 476.30 g/mol. Its IUPAC name is 1-bromo-4-[3-[(4-bromophenyl)methylidene]-2-butylhept-1-enyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[3-[(4-bromophenyl)methylidene]-2-butylhept-1-enyl]benzene
PubChem CID87701938
Molecular FormulaC24H28Br2
Molecular Weight476.30 g/mol
Exact Mass474.06
IUPAC Name1-bromo-4-[3-[(4-bromophenyl)methylidene]-2-butylhept-1-enyl]benzene
SMILESCCCCC(=Cc1ccc(Br)cc1)C(=Cc1ccc(Br)cc1)CCCC
InChIInChI=1S/C24H28Br2/c1-3-5-7-21(17-19-9-13-23(25)14-10-19)22(8-6-4-2)18-20-11-15-24(26)16-12-20/h9-18H,3-8H2,1-2H3
InChIKeyCEWJKPAMTJVHBH-UHFFFAOYSA-N
XLogP9.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.30
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate
CID 19926846
(2E)-2-benzylidenehexanoic acid
CID 5354388
1-(4-bromophenyl)-N-decylmethanimine
CID 525668
4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one
CID 67010643
(2Z)-2-benzylidenehexanoate
CID 21157937
2-[(4-bromophenyl)methylidene]butan-1-amine
CID 79323672
ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate
CID 46184019
3-[(4-methylphenyl)methylidene]octan-2-one
CID 68528925
1-bromo-4-[(1Z,6Z)-7-(4-bromophenyl)-2,6-diphenylhepta-1,6-dienyl]benzene
CID 101013816
1-bromo-4-non-2-en-3-ylbenzene
CID 150309996
1-bromo-4-[(E)-dec-1-enyl]benzene
CID 102523301
(Z)-3-bromo-4-(4-bromophenyl)but-3-en-2-one
CID 132550401

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[3-[(4-bromophenyl)methylidene]-2-butylhept-1-enyl]benzene?
The IUPAC name of 1-bromo-4-[3-[(4-bromophenyl)methylidene]-2-butylhept-1-enyl]benzene (CID 87701938) is 1-bromo-4-[3-[(4-bromophenyl)methylidene]-2-butylhept-1-enyl]benzene.
What is the SMILES notation for 1-bromo-4-[3-[(4-bromophenyl)methylidene]-2-butylhept-1-enyl]benzene?
The canonical SMILES for 1-bromo-4-[3-[(4-bromophenyl)methylidene]-2-butylhept-1-enyl]benzene is CCCCC(=Cc1ccc(Br)cc1)C(=Cc1ccc(Br)cc1)CCCC.
What is the InChIKey of 1-bromo-4-[3-[(4-bromophenyl)methylidene]-2-butylhept-1-enyl]benzene?
The InChIKey is CEWJKPAMTJVHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Br2/c1-3-5-7-21(17-19-9-13-23(25)14-10-19)22(8-6-4-2)18-20-11-15-24(26)16-12-20/h9-18H,3-8H2,1-2H3.
What are the key properties of 1-bromo-4-[3-[(4-bromophenyl)methylidene]-2-butylhept-1-enyl]benzene?
1-bromo-4-[3-[(4-bromophenyl)methylidene]-2-butylhept-1-enyl]benzene has a molecular weight of 476.30 g/mol, XLogP of 9.06, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[3-[(4-bromophenyl)methylidene]-2-butylhept-1-enyl]benzene is sourced from PubChem (CID 87701938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).