1-[1,1-bis[4-(4-cyclohexylphenyl)phenyl]-7-(4-ethynylphenoxy)heptyl]-4-(4-cyclohexylphenyl)benzene

C69H74O — CID 71662448

IUPAC1-[1,1-bis[4-(4-cyclohexylphenyl)phenyl]-7-(4-ethynylphenoxy)heptyl]-4-(4-cyclohexylphenyl)benzene
SMILESC#Cc1ccc(OCCCCCCC(c2ccc(-c3ccc(C4CCCCC4)cc3)cc2)(c2ccc(-c3ccc(C4CCCCC4)cc3)cc2)c2ccc(-c3ccc(C4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C69H74O/c1-2-52-22-48-68(49-23-52)70-51-15-4-3-14-50-69(65-42-36-62(37-43-65)59-30-24-56(25-31-59)53-16-8-5-9-17-53,66-44-38-63(39-45-66)60-32-26-57(27-33-60)54-18-10-6-11-19-54)67-46-40-64(41-47-67)61-34-28-58(29-35-61)55-20-12-7-13-21-55/h1,22-49,53-55H,3-21,50-51H2
InChIKeyUMWJMRIBPGPBNN-UHFFFAOYSA-N
MW919.35 g/mol
LogP19.18
Rot. Bonds17

About 1-[1,1-bis[4-(4-cyclohexylphenyl)phenyl]-7-(4-ethynylphenoxy)heptyl]-4-(4-cyclohexylphenyl)benzene

1-[1,1-bis[4-(4-cyclohexylphenyl)phenyl]-7-(4-ethynylphenoxy)heptyl]-4-(4-cyclohexylphenyl)benzene (PubChem CID 71662448) has the molecular formula C69H74O and a molecular weight of 919.35 g/mol. Its IUPAC name is 1-[1,1-bis[4-(4-cyclohexylphenyl)phenyl]-7-(4-ethynylphenoxy)heptyl]-4-(4-cyclohexylphenyl)benzene.

Molecular Properties

Compound Name1-[1,1-bis[4-(4-cyclohexylphenyl)phenyl]-7-(4-ethynylphenoxy)heptyl]-4-(4-cyclohexylphenyl)benzene
PubChem CID71662448
Molecular FormulaC69H74O
Molecular Weight919.35 g/mol
Exact Mass918.57
IUPAC Name1-[1,1-bis[4-(4-cyclohexylphenyl)phenyl]-7-(4-ethynylphenoxy)heptyl]-4-(4-cyclohexylphenyl)benzene
SMILESC#Cc1ccc(OCCCCCCC(c2ccc(-c3ccc(C4CCCCC4)cc3)cc2)(c2ccc(-c3ccc(C4CCCCC4)cc3)cc2)c2ccc(-c3ccc(C4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C69H74O/c1-2-52-22-48-68(49-23-52)70-51-15-4-3-14-50-69(65-42-36-62(37-43-65)59-30-24-56(25-31-59)53-16-8-5-9-17-53,66-44-38-63(39-45-66)60-32-26-57(27-33-60)54-18-10-6-11-19-54)67-46-40-64(41-47-67)61-34-28-58(29-35-61)55-20-12-7-13-21-55/h1,22-49,53-55H,3-21,50-51H2
InChIKeyUMWJMRIBPGPBNN-UHFFFAOYSA-N
XLogP19.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.35
LogP ≤ 519.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[1,1-bis[4-(4-cyclohexylphenyl)phenyl]-7-(4-ethynylphenoxy)heptyl]-4-(4-cyclohexylphenyl)benzene with MolForge

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Related Compounds

1-(4-fluorophenyl)-2,5-bis[4-[7,7,7-tris[4-(4-cyclohexylphenyl)phenyl]heptoxy]phenyl]pyrrole
CID 177497983
1-cyclohexyl-4-heptoxybenzene
CID 56628106
1-[1,1-bis[4-(4-cyclohexylphenyl)phenyl]-7-[4-[4-[4-[7,7,7-tris[4-(4-cyclohexylphenyl)phenyl]heptoxy]phenyl]buta-1,3-diynyl]phenoxy]heptyl]-4-(4-cyclohexylphenyl)benzene;6,15,21,30-tetraoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene
CID 71662814
2-[6-(4-ethynylphenoxy)hexoxy]oxane
CID 22709077
1-[1,1-bis(4-prop-2-ynoxyphenyl)ethyl]-4-cyclohexylbenzene
CID 156628512
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
2-(4-cyclohexylphenoxy)ethanamine
CID 542015
2-(4-cyclohexylphenoxy)ethylazanium
CID 7273660
1-cyclohexyl-4-(2-phenoxyethoxy)benzene
CID 14047825

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-bis[4-(4-cyclohexylphenyl)phenyl]-7-(4-ethynylphenoxy)heptyl]-4-(4-cyclohexylphenyl)benzene?
The IUPAC name of 1-[1,1-bis[4-(4-cyclohexylphenyl)phenyl]-7-(4-ethynylphenoxy)heptyl]-4-(4-cyclohexylphenyl)benzene (CID 71662448) is 1-[1,1-bis[4-(4-cyclohexylphenyl)phenyl]-7-(4-ethynylphenoxy)heptyl]-4-(4-cyclohexylphenyl)benzene.
What is the SMILES notation for 1-[1,1-bis[4-(4-cyclohexylphenyl)phenyl]-7-(4-ethynylphenoxy)heptyl]-4-(4-cyclohexylphenyl)benzene?
The canonical SMILES for 1-[1,1-bis[4-(4-cyclohexylphenyl)phenyl]-7-(4-ethynylphenoxy)heptyl]-4-(4-cyclohexylphenyl)benzene is C#Cc1ccc(OCCCCCCC(c2ccc(-c3ccc(C4CCCCC4)cc3)cc2)(c2ccc(-c3ccc(C4CCCCC4)cc3)cc2)c2ccc(-c3ccc(C4CCCCC4)cc3)cc2)cc1.
What is the InChIKey of 1-[1,1-bis[4-(4-cyclohexylphenyl)phenyl]-7-(4-ethynylphenoxy)heptyl]-4-(4-cyclohexylphenyl)benzene?
The InChIKey is UMWJMRIBPGPBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H74O/c1-2-52-22-48-68(49-23-52)70-51-15-4-3-14-50-69(65-42-36-62(37-43-65)59-30-24-56(25-31-59)53-16-8-5-9-17-53,66-44-38-63(39-45-66)60-32-26-57(27-33-60)54-18-10-6-11-19-54)67-46-40-64(41-47-67)61-34-28-58(29-35-61)55-20-12-7-13-21-55/h1,22-49,53-55H,3-21,50-51H2.
What are the key properties of 1-[1,1-bis[4-(4-cyclohexylphenyl)phenyl]-7-(4-ethynylphenoxy)heptyl]-4-(4-cyclohexylphenyl)benzene?
1-[1,1-bis[4-(4-cyclohexylphenyl)phenyl]-7-(4-ethynylphenoxy)heptyl]-4-(4-cyclohexylphenyl)benzene has a molecular weight of 919.35 g/mol, XLogP of 19.18, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-bis[4-(4-cyclohexylphenyl)phenyl]-7-(4-ethynylphenoxy)heptyl]-4-(4-cyclohexylphenyl)benzene is sourced from PubChem (CID 71662448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).