1-bromo-4-[4-(4-bromophenyl)buta-1,3-diynyl]benzene

C16H8Br2 — CID 632304

IUPAC1-bromo-4-[4-(4-bromophenyl)buta-1,3-diynyl]benzene
SMILESBrc1ccc(C#CC#Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H8Br2/c17-15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(18)12-8-14/h5-12H
InChIKeyIIERBCCHBFZMQZ-UHFFFAOYSA-N
MW360.05 g/mol
LogP4.61
Rot. Bonds

About 1-bromo-4-[4-(4-bromophenyl)buta-1,3-diynyl]benzene

1-bromo-4-[4-(4-bromophenyl)buta-1,3-diynyl]benzene (PubChem CID 632304) has the molecular formula C16H8Br2 and a molecular weight of 360.05 g/mol. Its IUPAC name is 1-bromo-4-[4-(4-bromophenyl)buta-1,3-diynyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[4-(4-bromophenyl)buta-1,3-diynyl]benzene
PubChem CID632304
Molecular FormulaC16H8Br2
Molecular Weight360.05 g/mol
Exact Mass357.90
IUPAC Name1-bromo-4-[4-(4-bromophenyl)buta-1,3-diynyl]benzene
SMILESBrc1ccc(C#CC#Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H8Br2/c17-15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(18)12-8-14/h5-12H
InChIKeyIIERBCCHBFZMQZ-UHFFFAOYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.05
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-Bromobiphenyl
CID 7101
4,4'-Dibromobiphenyl
CID 7110
2,2'-Dibromobiphenyl
CID 83060
4-Bromobenzyl bromide
CID 68527
3,4-Dibromobiphenyl
CID 181262
2,4-Dibromobiphenyl
CID 185748
3,3'-Dibromobiphenyl
CID 153987
2,4'-Dibromobiphenyl
CID 154303
1-Bromo-4-ethylbenzene
CID 15313
4-Bromostyrene
CID 16263
3,4'-Dibromobiphenyl
CID 154376
4'-Bromo-3-methylbiphenyl
CID 42058

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-(4-bromophenyl)buta-1,3-diynyl]benzene?
The IUPAC name of 1-bromo-4-[4-(4-bromophenyl)buta-1,3-diynyl]benzene (CID 632304) is 1-bromo-4-[4-(4-bromophenyl)buta-1,3-diynyl]benzene.
What is the SMILES notation for 1-bromo-4-[4-(4-bromophenyl)buta-1,3-diynyl]benzene?
The canonical SMILES for 1-bromo-4-[4-(4-bromophenyl)buta-1,3-diynyl]benzene is Brc1ccc(C#CC#Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[4-(4-bromophenyl)buta-1,3-diynyl]benzene?
The InChIKey is IIERBCCHBFZMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2/c17-15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(18)12-8-14/h5-12H.
What are the key properties of 1-bromo-4-[4-(4-bromophenyl)buta-1,3-diynyl]benzene?
1-bromo-4-[4-(4-bromophenyl)buta-1,3-diynyl]benzene has a molecular weight of 360.05 g/mol, XLogP of 4.61, 0 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-bromophenyl)buta-1,3-diynyl]benzene is sourced from PubChem (CID 632304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).