bis(but-2-yne);1-chloro-4-methylbenzene;bis((2E)-2-chloro-5-methylhexa-2,4-diene)

C29H41Cl3 — CID 143106639

IUPACbis(but-2-yne);1-chloro-4-methylbenzene;bis((2E)-2-chloro-5-methylhexa-2,4-diene)
SMILESCC#CC.CC#CC.CC(C)=C/C=C(\C)Cl.CC(C)=C/C=C(\C)Cl.Cc1ccc(Cl)cc1
InChIInChI=1S/C7H7Cl.2C7H11Cl.2C4H6/c1-6-2-4-7(8)5-3-6;2*1-6(2)4-5-7(3)8;2*1-3-4-2/h2-5H,1H3;2*4-5H,1-3H3;2*1-2H3/b;2*7-5+;;
InChIKeyGHTFWAXMQLDLFP-YJBYQXNPSA-N
MW496.01 g/mol
LogP10.90
Rot. Bonds2

About bis(but-2-yne);1-chloro-4-methylbenzene;bis((2E)-2-chloro-5-methylhexa-2,4-diene)

bis(but-2-yne);1-chloro-4-methylbenzene;bis((2E)-2-chloro-5-methylhexa-2,4-diene) (PubChem CID 143106639) has the molecular formula C29H41Cl3 and a molecular weight of 496.01 g/mol. Its IUPAC name is bis(but-2-yne);1-chloro-4-methylbenzene;bis((2E)-2-chloro-5-methylhexa-2,4-diene).

Molecular Properties

Compound Namebis(but-2-yne);1-chloro-4-methylbenzene;bis((2E)-2-chloro-5-methylhexa-2,4-diene)
PubChem CID143106639
Molecular FormulaC29H41Cl3
Molecular Weight496.01 g/mol
Exact Mass494.23
IUPAC Namebis(but-2-yne);1-chloro-4-methylbenzene;bis((2E)-2-chloro-5-methylhexa-2,4-diene)
SMILESCC#CC.CC#CC.CC(C)=C/C=C(\C)Cl.CC(C)=C/C=C(\C)Cl.Cc1ccc(Cl)cc1
InChIInChI=1S/C7H7Cl.2C7H11Cl.2C4H6/c1-6-2-4-7(8)5-3-6;2*1-6(2)4-5-7(3)8;2*1-3-4-2/h2-5H,1H3;2*4-5H,1-3H3;2*1-2H3/b;2*7-5+;;
InChIKeyGHTFWAXMQLDLFP-YJBYQXNPSA-N
XLogP10.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]benzene
CID 12881547
1-chloro-4-methylbenzene;zinc
CID 174694335
1-chloro-4-methylbenzene;formic acid
CID 158103199
1-chloro-4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]benzene
CID 20730510
carbon monoxide;1-chloro-4-methylbenzene;chromium(6+)
CID 11986165
[(2E)-5-methylhexa-2,4-dien-2-yl]-bis(4-methylphenyl)sulfanium
CID 58734613
1-chloro-4-methylbenzene;ethane;toluene
CID 159482529
N-(4-chlorobenzoyl)-4-methylbenzamide
CID 122212331
[(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+)
CID 87101615
(Z)-3-(4-chlorophenyl)-2-fluoro-1-(4-methylphenyl)prop-2-en-1-one
CID 102132918
(3Z)-2-bromo-5-methylhexa-1,3,5-triene;1-chloro-4-methylbenzene;ethane
CID 143560535
1-(4-chlorophenyl)-1-(4-methylphenyl)ethanol
CID 60794087

Frequently Asked Questions

What is the IUPAC name of bis(but-2-yne);1-chloro-4-methylbenzene;bis((2E)-2-chloro-5-methylhexa-2,4-diene)?
The IUPAC name of bis(but-2-yne);1-chloro-4-methylbenzene;bis((2E)-2-chloro-5-methylhexa-2,4-diene) (CID 143106639) is bis(but-2-yne);1-chloro-4-methylbenzene;bis((2E)-2-chloro-5-methylhexa-2,4-diene).
What is the SMILES notation for bis(but-2-yne);1-chloro-4-methylbenzene;bis((2E)-2-chloro-5-methylhexa-2,4-diene)?
The canonical SMILES for bis(but-2-yne);1-chloro-4-methylbenzene;bis((2E)-2-chloro-5-methylhexa-2,4-diene) is CC#CC.CC#CC.CC(C)=C/C=C(\C)Cl.CC(C)=C/C=C(\C)Cl.Cc1ccc(Cl)cc1.
What is the InChIKey of bis(but-2-yne);1-chloro-4-methylbenzene;bis((2E)-2-chloro-5-methylhexa-2,4-diene)?
The InChIKey is GHTFWAXMQLDLFP-YJBYQXNPSA-N. The full InChI is InChI=1S/C7H7Cl.2C7H11Cl.2C4H6/c1-6-2-4-7(8)5-3-6;2*1-6(2)4-5-7(3)8;2*1-3-4-2/h2-5H,1H3;2*4-5H,1-3H3;2*1-2H3/b;2*7-5+;;.
What are the key properties of bis(but-2-yne);1-chloro-4-methylbenzene;bis((2E)-2-chloro-5-methylhexa-2,4-diene)?
bis(but-2-yne);1-chloro-4-methylbenzene;bis((2E)-2-chloro-5-methylhexa-2,4-diene) has a molecular weight of 496.01 g/mol, XLogP of 10.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-yne);1-chloro-4-methylbenzene;bis((2E)-2-chloro-5-methylhexa-2,4-diene) is sourced from PubChem (CID 143106639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).