2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]cyclohepta-1,3,5-triene;propane

C23H28 — CID 142964914

IUPAC2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]cyclohepta-1,3,5-triene;propane
SMILESC1=CCC=C(C(C2=CCCC=C2)c2ccccc2)C=C1.CCC
InChIInChI=1S/C20H20.C3H8/c1-2-6-12-17(11-5-1)20(18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-3-2/h1-3,5,7-9,11-16,20H,4,6,10H2;3H2,1-2H3
InChIKeyZJMSEOOKGRXWBQ-UHFFFAOYSA-N
MW304.48 g/mol
LogP6.91
Rot. Bonds3

About 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]cyclohepta-1,3,5-triene;propane

2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]cyclohepta-1,3,5-triene;propane (PubChem CID 142964914) has the molecular formula C23H28 and a molecular weight of 304.48 g/mol. Its IUPAC name is 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]cyclohepta-1,3,5-triene;propane.

Molecular Properties

Compound Name2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]cyclohepta-1,3,5-triene;propane
PubChem CID142964914
Molecular FormulaC23H28
Molecular Weight304.48 g/mol
Exact Mass304.22
IUPAC Name2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]cyclohepta-1,3,5-triene;propane
SMILESC1=CCC=C(C(C2=CCCC=C2)c2ccccc2)C=C1.CCC
InChIInChI=1S/C20H20.C3H8/c1-2-6-12-17(11-5-1)20(18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-3-2/h1-3,5,7-9,11-16,20H,4,6,10H2;3H2,1-2H3
InChIKeyZJMSEOOKGRXWBQ-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.48
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-cyclohexa-1,5-dien-1-ylpropylbenzene;ethane
CID 156726896
cyclohepta-1,4,6-trien-1-yl(phenyl)methanol;ethane
CID 143019202
1-[[cyclohexa-1,5-dien-1-yl(phenyl)methoxy]methyl]-4-ethylbenzene
CID 142914167
(1R)-N-benzyl-1-cyclohexa-1,5-dien-1-ylethanamine
CID 142348400
1-cyclohepta-1,4,6-trien-1-yl-N-ethylethanamine
CID 142256460
(2S)-2-cyclohexa-1,5-dien-1-yl-1-phenylpropan-1-ol
CID 165151813
N-[1-(4-chlorophenyl)propyl]-3-cyclohepta-1,4,6-trien-1-yl-3-phenylpropan-1-amine
CID 143150716
N-(4-cyclohexa-1,5-dien-1-yl-4-phenylbut-1-en-2-yl)-2-methylbutan-2-amine
CID 165399029
N-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)but-1-en-2-amine
CID 143466576
N-(1-cyclohexa-1,5-dien-1-ylethoxy)-N,2-dimethyl-1-phenylpropan-1-amine;methane
CID 159779840
N-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-N-ethylethanamine
CID 19033357
1-cyclohepta-1,4,6-trien-1-yl-N-ethylethanamine;molecular hydrogen
CID 142256459

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]cyclohepta-1,3,5-triene;propane?
The IUPAC name of 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]cyclohepta-1,3,5-triene;propane (CID 142964914) is 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]cyclohepta-1,3,5-triene;propane.
What is the SMILES notation for 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]cyclohepta-1,3,5-triene;propane?
The canonical SMILES for 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]cyclohepta-1,3,5-triene;propane is C1=CCC=C(C(C2=CCCC=C2)c2ccccc2)C=C1.CCC.
What is the InChIKey of 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]cyclohepta-1,3,5-triene;propane?
The InChIKey is ZJMSEOOKGRXWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20.C3H8/c1-2-6-12-17(11-5-1)20(18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-3-2/h1-3,5,7-9,11-16,20H,4,6,10H2;3H2,1-2H3.
What are the key properties of 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]cyclohepta-1,3,5-triene;propane?
2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]cyclohepta-1,3,5-triene;propane has a molecular weight of 304.48 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]cyclohepta-1,3,5-triene;propane is sourced from PubChem (CID 142964914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).