1-pentadeca-1,3,5,7,9,11,13-heptaynyl-3-phenoxybenzene;1-phenoxy-4-(2,4,4-trimethylpentan-2-yl)benzene

C47H38O2 — CID 159934932

IUPAC1-pentadeca-1,3,5,7,9,11,13-heptaynyl-3-phenoxybenzene;1-phenoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCC#CC#CC#CC#CC#CC#CC#Cc1cccc(Oc2ccccc2)c1.CC(C)(C)CC(C)(C)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H12O.C20H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-25-20-18-23-27(24-25)28-26-21-16-14-17-22-26;1-19(2,3)15-20(4,5)16-11-13-18(14-12-16)21-17-9-7-6-8-10-17/h14,16-18,20-24H,1H3;6-14H,15H2,1-5H3
InChIKeyOACTWBJVNJPTBG-UHFFFAOYSA-N
MW634.82 g/mol
LogP10.06
Rot. Bonds6

About 1-pentadeca-1,3,5,7,9,11,13-heptaynyl-3-phenoxybenzene;1-phenoxy-4-(2,4,4-trimethylpentan-2-yl)benzene

1-pentadeca-1,3,5,7,9,11,13-heptaynyl-3-phenoxybenzene;1-phenoxy-4-(2,4,4-trimethylpentan-2-yl)benzene (PubChem CID 159934932) has the molecular formula C47H38O2 and a molecular weight of 634.82 g/mol. Its IUPAC name is 1-pentadeca-1,3,5,7,9,11,13-heptaynyl-3-phenoxybenzene;1-phenoxy-4-(2,4,4-trimethylpentan-2-yl)benzene.

Molecular Properties

Compound Name1-pentadeca-1,3,5,7,9,11,13-heptaynyl-3-phenoxybenzene;1-phenoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
PubChem CID159934932
Molecular FormulaC47H38O2
Molecular Weight634.82 g/mol
Exact Mass634.29
IUPAC Name1-pentadeca-1,3,5,7,9,11,13-heptaynyl-3-phenoxybenzene;1-phenoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCC#CC#CC#CC#CC#CC#CC#Cc1cccc(Oc2ccccc2)c1.CC(C)(C)CC(C)(C)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H12O.C20H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-25-20-18-23-27(24-25)28-26-21-16-14-17-22-26;1-19(2,3)15-20(4,5)16-11-13-18(14-12-16)21-17-9-7-6-8-10-17/h14,16-18,20-24H,1H3;6-14H,15H2,1-5H3
InChIKeyOACTWBJVNJPTBG-UHFFFAOYSA-N
XLogP10.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentadeca-1,3,5,7,9,11,13-heptaynyl-3-phenoxybenzene;1-phenoxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The IUPAC name of 1-pentadeca-1,3,5,7,9,11,13-heptaynyl-3-phenoxybenzene;1-phenoxy-4-(2,4,4-trimethylpentan-2-yl)benzene (CID 159934932) is 1-pentadeca-1,3,5,7,9,11,13-heptaynyl-3-phenoxybenzene;1-phenoxy-4-(2,4,4-trimethylpentan-2-yl)benzene.
What is the SMILES notation for 1-pentadeca-1,3,5,7,9,11,13-heptaynyl-3-phenoxybenzene;1-phenoxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The canonical SMILES for 1-pentadeca-1,3,5,7,9,11,13-heptaynyl-3-phenoxybenzene;1-phenoxy-4-(2,4,4-trimethylpentan-2-yl)benzene is CC#CC#CC#CC#CC#CC#CC#Cc1cccc(Oc2ccccc2)c1.CC(C)(C)CC(C)(C)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-pentadeca-1,3,5,7,9,11,13-heptaynyl-3-phenoxybenzene;1-phenoxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The InChIKey is OACTWBJVNJPTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12O.C20H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-25-20-18-23-27(24-25)28-26-21-16-14-17-22-26;1-19(2,3)15-20(4,5)16-11-13-18(14-12-16)21-17-9-7-6-8-10-17/h14,16-18,20-24H,1H3;6-14H,15H2,1-5H3.
What are the key properties of 1-pentadeca-1,3,5,7,9,11,13-heptaynyl-3-phenoxybenzene;1-phenoxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
1-pentadeca-1,3,5,7,9,11,13-heptaynyl-3-phenoxybenzene;1-phenoxy-4-(2,4,4-trimethylpentan-2-yl)benzene has a molecular weight of 634.82 g/mol, XLogP of 10.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentadeca-1,3,5,7,9,11,13-heptaynyl-3-phenoxybenzene;1-phenoxy-4-(2,4,4-trimethylpentan-2-yl)benzene is sourced from PubChem (CID 159934932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).