2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-5,7-diphenylcyclohepta-1,3,5-triene

C26H24 — CID 145356580

IUPAC2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-5,7-diphenylcyclohepta-1,3,5-triene
SMILESC=C/C=C(\C=C)C1=CC(C)(c2ccccc2)C=C(c2ccccc2)C=C1
InChIInChI=1S/C26H24/c1-4-12-21(5-2)23-17-18-24(22-13-8-6-9-14-22)20-26(3,19-23)25-15-10-7-11-16-25/h4-20H,1-2H2,3H3/b21-12+
InChIKeyPSXWXWSOIDVJCC-CIAFOILYSA-N
MW336.48 g/mol
LogP6.82
Rot. Bonds5

About 2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-5,7-diphenylcyclohepta-1,3,5-triene

2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-5,7-diphenylcyclohepta-1,3,5-triene (PubChem CID 145356580) has the molecular formula C26H24 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-5,7-diphenylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-5,7-diphenylcyclohepta-1,3,5-triene
PubChem CID145356580
Molecular FormulaC26H24
Molecular Weight336.48 g/mol
Exact Mass336.19
IUPAC Name2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-5,7-diphenylcyclohepta-1,3,5-triene
SMILESC=C/C=C(\C=C)C1=CC(C)(c2ccccc2)C=C(c2ccccc2)C=C1
InChIInChI=1S/C26H24/c1-4-12-21(5-2)23-17-18-24(22-13-8-6-9-14-22)20-26(3,19-23)25-15-10-7-11-16-25/h4-20H,1-2H2,3H3/b21-12+
InChIKeyPSXWXWSOIDVJCC-CIAFOILYSA-N
XLogP6.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
CID 142347036
2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 134447786
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-methyl-7-(4-phenylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene
CID 145331624
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
(4E,7Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1-phenylcycloocta-1,2,4,7-tetraene
CID 145358006
2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-4-phenylphenol
CID 142206272
2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145390977
N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 88567954
N-[4-(4-hexa-1,3,5-trien-3-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 123956268
2-hexa-1,3,5-trien-3-yl-1-propan-2-ylpyridin-1-ium
CID 123513372
5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole
CID 145369496
2-chloro-9-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-5,9-diphenylfluorene
CID 142604931

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-5,7-diphenylcyclohepta-1,3,5-triene?
The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-5,7-diphenylcyclohepta-1,3,5-triene (CID 145356580) is 2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-5,7-diphenylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-5,7-diphenylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-5,7-diphenylcyclohepta-1,3,5-triene is C=C/C=C(\C=C)C1=CC(C)(c2ccccc2)C=C(c2ccccc2)C=C1.
What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-5,7-diphenylcyclohepta-1,3,5-triene?
The InChIKey is PSXWXWSOIDVJCC-CIAFOILYSA-N. The full InChI is InChI=1S/C26H24/c1-4-12-21(5-2)23-17-18-24(22-13-8-6-9-14-22)20-26(3,19-23)25-15-10-7-11-16-25/h4-20H,1-2H2,3H3/b21-12+.
What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-5,7-diphenylcyclohepta-1,3,5-triene?
2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-5,7-diphenylcyclohepta-1,3,5-triene has a molecular weight of 336.48 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-5,7-diphenylcyclohepta-1,3,5-triene is sourced from PubChem (CID 145356580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).