1-(5,6-diphenylheptyl)-4-hex-5-ynoxybenzene

C31H36O — CID 158783637

IUPAC1-(5,6-diphenylheptyl)-4-hex-5-ynoxybenzene
SMILESC#CCCCCOc1ccc(CCCCC(c2ccccc2)C(C)c2ccccc2)cc1
InChIInChI=1S/C31H36O/c1-3-4-5-14-25-32-30-23-21-27(22-24-30)15-12-13-20-31(29-18-10-7-11-19-29)26(2)28-16-8-6-9-17-28/h1,6-11,16-19,21-24,26,31H,4-5,12-15,20,25H2,2H3
InChIKeySYWXCDBINTUFOC-UHFFFAOYSA-N
MW424.63 g/mol
LogP8.17
Rot. Bonds13

About 1-(5,6-diphenylheptyl)-4-hex-5-ynoxybenzene

1-(5,6-diphenylheptyl)-4-hex-5-ynoxybenzene (PubChem CID 158783637) has the molecular formula C31H36O and a molecular weight of 424.63 g/mol. Its IUPAC name is 1-(5,6-diphenylheptyl)-4-hex-5-ynoxybenzene.

Molecular Properties

Compound Name1-(5,6-diphenylheptyl)-4-hex-5-ynoxybenzene
PubChem CID158783637
Molecular FormulaC31H36O
Molecular Weight424.63 g/mol
Exact Mass424.28
IUPAC Name1-(5,6-diphenylheptyl)-4-hex-5-ynoxybenzene
SMILESC#CCCCCOc1ccc(CCCCC(c2ccccc2)C(C)c2ccccc2)cc1
InChIInChI=1S/C31H36O/c1-3-4-5-14-25-32-30-23-21-27(22-24-30)15-12-13-20-31(29-18-10-7-11-19-29)26(2)28-16-8-6-9-17-28/h1,6-11,16-19,21-24,26,31H,4-5,12-15,20,25H2,2H3
InChIKeySYWXCDBINTUFOC-UHFFFAOYSA-N
XLogP8.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-pent-4-ynoxyphenyl)butan-2-ol
CID 113343854
1-[6-methyl-5-[4-(4-phenylbutoxy)phenyl]heptyl]-3-(3-phenylpropoxy)benzene
CID 67798064
1-(4-hex-5-ynoxyphenyl)pentan-3-ol
CID 118434145
1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
N-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 118434134
1-ethyl-4-(4-phenylbutoxy)benzene
CID 71034747
1-pent-4-ynoxy-4-propan-2-ylbenzene
CID 82363089
1-(5-bromohexoxy)-4-hexylbenzene
CID 91231401
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
4-[4-(3-phenylpropoxy)phenyl]butan-2-amine
CID 43094230
1-bromohept-6-ynylbenzene
CID 64506326
1-but-3-ynoxy-4-propylbenzene
CID 63654834

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-diphenylheptyl)-4-hex-5-ynoxybenzene?
The IUPAC name of 1-(5,6-diphenylheptyl)-4-hex-5-ynoxybenzene (CID 158783637) is 1-(5,6-diphenylheptyl)-4-hex-5-ynoxybenzene.
What is the SMILES notation for 1-(5,6-diphenylheptyl)-4-hex-5-ynoxybenzene?
The canonical SMILES for 1-(5,6-diphenylheptyl)-4-hex-5-ynoxybenzene is C#CCCCCOc1ccc(CCCCC(c2ccccc2)C(C)c2ccccc2)cc1.
What is the InChIKey of 1-(5,6-diphenylheptyl)-4-hex-5-ynoxybenzene?
The InChIKey is SYWXCDBINTUFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O/c1-3-4-5-14-25-32-30-23-21-27(22-24-30)15-12-13-20-31(29-18-10-7-11-19-29)26(2)28-16-8-6-9-17-28/h1,6-11,16-19,21-24,26,31H,4-5,12-15,20,25H2,2H3.
What are the key properties of 1-(5,6-diphenylheptyl)-4-hex-5-ynoxybenzene?
1-(5,6-diphenylheptyl)-4-hex-5-ynoxybenzene has a molecular weight of 424.63 g/mol, XLogP of 8.17, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-diphenylheptyl)-4-hex-5-ynoxybenzene is sourced from PubChem (CID 158783637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).