1-[bis(4-but-2-ynoxyphenyl)-chloromethyl]-4-[4-[bis(4-but-2-ynoxyphenyl)-chloromethyl]phenyl]benzene

C54H44Cl2O4 — CID 146504467

IUPAC1-[bis(4-but-2-ynoxyphenyl)-chloromethyl]-4-[4-[bis(4-but-2-ynoxyphenyl)-chloromethyl]phenyl]benzene
SMILESCC#CCOc1ccc(C(Cl)(c2ccc(OCC#CC)cc2)c2ccc(-c3ccc(C(Cl)(c4ccc(OCC#CC)cc4)c4ccc(OCC#CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H44Cl2O4/c1-5-9-37-57-49-29-21-45(22-30-49)53(55,46-23-31-50(32-24-46)58-38-10-6-2)43-17-13-41(14-18-43)42-15-19-44(20-16-42)54(56,47-25-33-51(34-26-47)59-39-11-7-3)48-27-35-52(36-28-48)60-40-12-8-4/h13-36H,37-40H2,1-4H3
InChIKeyQOOWUNPDIVZPME-UHFFFAOYSA-N
MW827.85 g/mol
LogP12.02
Rot. Bonds15

About 1-[bis(4-but-2-ynoxyphenyl)-chloromethyl]-4-[4-[bis(4-but-2-ynoxyphenyl)-chloromethyl]phenyl]benzene

1-[bis(4-but-2-ynoxyphenyl)-chloromethyl]-4-[4-[bis(4-but-2-ynoxyphenyl)-chloromethyl]phenyl]benzene (PubChem CID 146504467) has the molecular formula C54H44Cl2O4 and a molecular weight of 827.85 g/mol. Its IUPAC name is 1-[bis(4-but-2-ynoxyphenyl)-chloromethyl]-4-[4-[bis(4-but-2-ynoxyphenyl)-chloromethyl]phenyl]benzene.

Molecular Properties

Compound Name1-[bis(4-but-2-ynoxyphenyl)-chloromethyl]-4-[4-[bis(4-but-2-ynoxyphenyl)-chloromethyl]phenyl]benzene
PubChem CID146504467
Molecular FormulaC54H44Cl2O4
Molecular Weight827.85 g/mol
Exact Mass826.26
IUPAC Name1-[bis(4-but-2-ynoxyphenyl)-chloromethyl]-4-[4-[bis(4-but-2-ynoxyphenyl)-chloromethyl]phenyl]benzene
SMILESCC#CCOc1ccc(C(Cl)(c2ccc(OCC#CC)cc2)c2ccc(-c3ccc(C(Cl)(c4ccc(OCC#CC)cc4)c4ccc(OCC#CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H44Cl2O4/c1-5-9-37-57-49-29-21-45(22-30-49)53(55,46-23-31-50(32-24-46)58-38-10-6-2)43-17-13-41(14-18-43)42-15-19-44(20-16-42)54(56,47-25-33-51(34-26-47)59-39-11-7-3)48-27-35-52(36-28-48)60-40-12-8-4/h13-36H,37-40H2,1-4H3
InChIKeyQOOWUNPDIVZPME-UHFFFAOYSA-N
XLogP12.02
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.85
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-but-2-ynoxy-4-chlorobenzene
CID 64765646
4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928
(1R)-1-(4-but-2-ynoxyphenyl)ethanamine
CID 63367525
(1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine
CID 63367698
1-(4-but-2-ynoxyphenyl)propan-1-ol
CID 62311750
1-[6-[4-[bis(4-tert-butylphenyl)-(4-methylphenyl)methyl]phenoxy]hexa-2,4-diynoxy]-4-[tris(4-tert-butylphenyl)methyl]benzene
CID 157373203
1-pent-2-ynoxy-4-phenylbenzene
CID 59780116
1,4-bis(3-bromoprop-2-ynoxy)benzene
CID 14207055
N-[(4-but-2-ynoxyphenyl)methyl]propan-2-amine
CID 62312497
6-(4-but-2-ynoxyphenyl)-1-ethylpyridin-2-one
CID 162158353
(2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane
CID 144573581
1-[chloro(diphenyl)methyl]-4-[(4-methylphenyl)methoxy]benzene
CID 134940295

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-but-2-ynoxyphenyl)-chloromethyl]-4-[4-[bis(4-but-2-ynoxyphenyl)-chloromethyl]phenyl]benzene?
The IUPAC name of 1-[bis(4-but-2-ynoxyphenyl)-chloromethyl]-4-[4-[bis(4-but-2-ynoxyphenyl)-chloromethyl]phenyl]benzene (CID 146504467) is 1-[bis(4-but-2-ynoxyphenyl)-chloromethyl]-4-[4-[bis(4-but-2-ynoxyphenyl)-chloromethyl]phenyl]benzene.
What is the SMILES notation for 1-[bis(4-but-2-ynoxyphenyl)-chloromethyl]-4-[4-[bis(4-but-2-ynoxyphenyl)-chloromethyl]phenyl]benzene?
The canonical SMILES for 1-[bis(4-but-2-ynoxyphenyl)-chloromethyl]-4-[4-[bis(4-but-2-ynoxyphenyl)-chloromethyl]phenyl]benzene is CC#CCOc1ccc(C(Cl)(c2ccc(OCC#CC)cc2)c2ccc(-c3ccc(C(Cl)(c4ccc(OCC#CC)cc4)c4ccc(OCC#CC)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[bis(4-but-2-ynoxyphenyl)-chloromethyl]-4-[4-[bis(4-but-2-ynoxyphenyl)-chloromethyl]phenyl]benzene?
The InChIKey is QOOWUNPDIVZPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44Cl2O4/c1-5-9-37-57-49-29-21-45(22-30-49)53(55,46-23-31-50(32-24-46)58-38-10-6-2)43-17-13-41(14-18-43)42-15-19-44(20-16-42)54(56,47-25-33-51(34-26-47)59-39-11-7-3)48-27-35-52(36-28-48)60-40-12-8-4/h13-36H,37-40H2,1-4H3.
What are the key properties of 1-[bis(4-but-2-ynoxyphenyl)-chloromethyl]-4-[4-[bis(4-but-2-ynoxyphenyl)-chloromethyl]phenyl]benzene?
1-[bis(4-but-2-ynoxyphenyl)-chloromethyl]-4-[4-[bis(4-but-2-ynoxyphenyl)-chloromethyl]phenyl]benzene has a molecular weight of 827.85 g/mol, XLogP of 12.02, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-but-2-ynoxyphenyl)-chloromethyl]-4-[4-[bis(4-but-2-ynoxyphenyl)-chloromethyl]phenyl]benzene is sourced from PubChem (CID 146504467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).