bis(1-bromopropane);bis((Z)-hex-3-ene);(E)-hex-3-ene;propanal;bis(triphenyl(propyl)phosphanium);dibromide

C72H106Br4O2P2 — CID 158198427

IUPACbis(1-bromopropane);bis((Z)-hex-3-ene);(E)-hex-3-ene;propanal;bis(triphenyl(propyl)phosphanium);dibromide
SMILESCC/C=C/CC.CC/C=C\CC.CC/C=C\CC.CCC=O.CCC=O.CCCBr.CCCBr.CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-]
InChIInChI=1S/2C21H22P.3C6H12.2C3H7Br.2C3H6O.2BrH/c2*1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;3*1-3-5-6-4-2;4*1-2-3-4;;/h2*3-17H,2,18H2,1H3;3*5-6H,3-4H2,1-2H3;2*2-3H2,1H3;2*3H,2H2,1H3;2*1H/q2*+1;;;;;;;;;/p-2/b;;6-5+;2*6-5-;;;;;;
InChIKeyPZRYWEVOMHMSTH-GXICHPDDSA-L
MW1385.20 g/mol
LogP14.65
Rot. Bonds20

About bis(1-bromopropane);bis((Z)-hex-3-ene);(E)-hex-3-ene;propanal;bis(triphenyl(propyl)phosphanium);dibromide

bis(1-bromopropane);bis((Z)-hex-3-ene);(E)-hex-3-ene;propanal;bis(triphenyl(propyl)phosphanium);dibromide (PubChem CID 158198427) has the molecular formula C72H106Br4O2P2 and a molecular weight of 1385.20 g/mol. Its IUPAC name is bis(1-bromopropane);bis((Z)-hex-3-ene);(E)-hex-3-ene;propanal;bis(triphenyl(propyl)phosphanium);dibromide.

Molecular Properties

Compound Namebis(1-bromopropane);bis((Z)-hex-3-ene);(E)-hex-3-ene;propanal;bis(triphenyl(propyl)phosphanium);dibromide
PubChem CID158198427
Molecular FormulaC72H106Br4O2P2
Molecular Weight1385.20 g/mol
Exact Mass1380.44
IUPAC Namebis(1-bromopropane);bis((Z)-hex-3-ene);(E)-hex-3-ene;propanal;bis(triphenyl(propyl)phosphanium);dibromide
SMILESCC/C=C/CC.CC/C=C\CC.CC/C=C\CC.CCC=O.CCC=O.CCCBr.CCCBr.CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-]
InChIInChI=1S/2C21H22P.3C6H12.2C3H7Br.2C3H6O.2BrH/c2*1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;3*1-3-5-6-4-2;4*1-2-3-4;;/h2*3-17H,2,18H2,1H3;3*5-6H,3-4H2,1-2H3;2*2-3H2,1H3;2*3H,2H2,1H3;2*1H/q2*+1;;;;;;;;;/p-2/b;;6-5+;2*6-5-;;;;;;
InChIKeyPZRYWEVOMHMSTH-GXICHPDDSA-L
XLogP14.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001385.20
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

triphenyl(propyl)phosphanium;hydrochloride
CID 118516578
[(Z)-hex-3-enyl]-triphenylphosphanium
CID 10993587
hex-3-enyl(triphenyl)phosphanium
CID 73026873
[(3Z,6Z)-nona-3,6-dienyl]-triphenylphosphanium
CID 10099245
triphenyl(2-triphenylphosphaniumylethyl)phosphanium dibromide
CID 2785215
bromoethane;ethyl(triphenyl)phosphanium;bromide
CID 174716559
nonyl(triphenyl)phosphanium;phosphane;bromide
CID 174988859
hexyl(triphenyl)phosphanium
CID 2724570
5-bromopentyl(triphenyl)phosphanium
CID 53436148
8-bromooctyl(triphenyl)phosphanium
CID 11991463
benzene;ethane;propanal
CID 143354976
[(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium
CID 10796462

Frequently Asked Questions

What is the IUPAC name of bis(1-bromopropane);bis((Z)-hex-3-ene);(E)-hex-3-ene;propanal;bis(triphenyl(propyl)phosphanium);dibromide?
The IUPAC name of bis(1-bromopropane);bis((Z)-hex-3-ene);(E)-hex-3-ene;propanal;bis(triphenyl(propyl)phosphanium);dibromide (CID 158198427) is bis(1-bromopropane);bis((Z)-hex-3-ene);(E)-hex-3-ene;propanal;bis(triphenyl(propyl)phosphanium);dibromide.
What is the SMILES notation for bis(1-bromopropane);bis((Z)-hex-3-ene);(E)-hex-3-ene;propanal;bis(triphenyl(propyl)phosphanium);dibromide?
The canonical SMILES for bis(1-bromopropane);bis((Z)-hex-3-ene);(E)-hex-3-ene;propanal;bis(triphenyl(propyl)phosphanium);dibromide is CC/C=C/CC.CC/C=C\CC.CC/C=C\CC.CCC=O.CCC=O.CCCBr.CCCBr.CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-].
What is the InChIKey of bis(1-bromopropane);bis((Z)-hex-3-ene);(E)-hex-3-ene;propanal;bis(triphenyl(propyl)phosphanium);dibromide?
The InChIKey is PZRYWEVOMHMSTH-GXICHPDDSA-L. The full InChI is InChI=1S/2C21H22P.3C6H12.2C3H7Br.2C3H6O.2BrH/c2*1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;3*1-3-5-6-4-2;4*1-2-3-4;;/h2*3-17H,2,18H2,1H3;3*5-6H,3-4H2,1-2H3;2*2-3H2,1H3;2*3H,2H2,1H3;2*1H/q2*+1;;;;;;;;;/p-2/b;;6-5+;2*6-5-;;;;;;.
What are the key properties of bis(1-bromopropane);bis((Z)-hex-3-ene);(E)-hex-3-ene;propanal;bis(triphenyl(propyl)phosphanium);dibromide?
bis(1-bromopropane);bis((Z)-hex-3-ene);(E)-hex-3-ene;propanal;bis(triphenyl(propyl)phosphanium);dibromide has a molecular weight of 1385.20 g/mol, XLogP of 14.65, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-bromopropane);bis((Z)-hex-3-ene);(E)-hex-3-ene;propanal;bis(triphenyl(propyl)phosphanium);dibromide is sourced from PubChem (CID 158198427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).