1-(bromomethyl)-4-(1,2,2-triphenylethenyl)benzene;ethane

C29H27Br — CID 144540083

IUPAC1-(bromomethyl)-4-(1,2,2-triphenylethenyl)benzene;ethane
SMILESBrCc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.CC
InChIInChI=1S/C27H21Br.C2H6/c28-20-21-16-18-25(19-17-21)27(24-14-8-3-9-15-24)26(22-10-4-1-5-11-22)23-12-6-2-7-13-23;1-2/h1-19H,20H2;1-2H3
InChIKeyKMRMUIAZGUQEHO-UHFFFAOYSA-N
MW455.44 g/mol
LogP8.62
Rot. Bonds5

About 1-(bromomethyl)-4-(1,2,2-triphenylethenyl)benzene;ethane

1-(bromomethyl)-4-(1,2,2-triphenylethenyl)benzene;ethane (PubChem CID 144540083) has the molecular formula C29H27Br and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(1,2,2-triphenylethenyl)benzene;ethane.

Molecular Properties

Compound Name1-(bromomethyl)-4-(1,2,2-triphenylethenyl)benzene;ethane
PubChem CID144540083
Molecular FormulaC29H27Br
Molecular Weight455.44 g/mol
Exact Mass454.13
IUPAC Name1-(bromomethyl)-4-(1,2,2-triphenylethenyl)benzene;ethane
SMILESBrCc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.CC
InChIInChI=1S/C27H21Br.C2H6/c28-20-21-16-18-25(19-17-21)27(24-14-8-3-9-15-24)26(22-10-4-1-5-11-22)23-12-6-2-7-13-23;1-2/h1-19H,20H2;1-2H3
InChIKeyKMRMUIAZGUQEHO-UHFFFAOYSA-N
XLogP8.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(bromomethyl)phenyl]phenyl]-phenylmethanone
CID 19742105
bromomethylbenzene;diphenylmethanone
CID 159613438
1-(bromomethyl)-4-ethylbenzene;ethylbenzene
CID 157176611
1-[(E)-2-bromo-1,2-diphenylethenyl]-4-ethylbenzene
CID 3032769
phosphane;1,2,2-triphenylethenylbenzene
CID 157288563
CID 67882804
CID 67882804
1,1'-biphenyl;1-(bromomethyl)-4-phenylbenzene
CID 174560327
4-(bromomethyl)benzoic acid;hydrobromide
CID 67089483
4-[2-[4-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)-2-phenylethenyl]phenol
CID 175920876
bromomethylbenzene;phenol
CID 67440564
dilithium;hydride;1,2,2-triphenylethenylbenzene
CID 173364079
[4-[(E)-1,2-diphenyl-2-[4-(triphenylphosphaniumylmethyl)phenyl]ethenyl]phenyl]methyl-triphenylphosphanium
CID 90305713

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-(1,2,2-triphenylethenyl)benzene;ethane?
The IUPAC name of 1-(bromomethyl)-4-(1,2,2-triphenylethenyl)benzene;ethane (CID 144540083) is 1-(bromomethyl)-4-(1,2,2-triphenylethenyl)benzene;ethane.
What is the SMILES notation for 1-(bromomethyl)-4-(1,2,2-triphenylethenyl)benzene;ethane?
The canonical SMILES for 1-(bromomethyl)-4-(1,2,2-triphenylethenyl)benzene;ethane is BrCc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.CC.
What is the InChIKey of 1-(bromomethyl)-4-(1,2,2-triphenylethenyl)benzene;ethane?
The InChIKey is KMRMUIAZGUQEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Br.C2H6/c28-20-21-16-18-25(19-17-21)27(24-14-8-3-9-15-24)26(22-10-4-1-5-11-22)23-12-6-2-7-13-23;1-2/h1-19H,20H2;1-2H3.
What are the key properties of 1-(bromomethyl)-4-(1,2,2-triphenylethenyl)benzene;ethane?
1-(bromomethyl)-4-(1,2,2-triphenylethenyl)benzene;ethane has a molecular weight of 455.44 g/mol, XLogP of 8.62, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(1,2,2-triphenylethenyl)benzene;ethane is sourced from PubChem (CID 144540083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).