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

C28H28 — CID 145331624

IUPAC3-[(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
SMILESC=C/C(=C\C=C/C)C1=CC=CC(C)(C2C=CC=C(c3ccccc3)C=C2)C=C1
InChIInChI=1S/C28H28/c1-4-6-12-23(5-2)26-16-11-21-28(3,22-20-26)27-17-10-15-25(18-19-27)24-13-8-7-9-14-24/h4-22,27H,2H2,1,3H3/b6-4-,23-12+
InChIKeyKKRAITQIODUKLY-UTKXYVJPSA-N
MW364.53 g/mol
LogP7.56
Rot. Bonds5

About 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

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 (PubChem CID 145331624) has the molecular formula C28H28 and a molecular weight of 364.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID145331624
Molecular FormulaC28H28
Molecular Weight364.53 g/mol
Exact Mass364.22
IUPAC Name3-[(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
SMILESC=C/C(=C\C=C/C)C1=CC=CC(C)(C2C=CC=C(c3ccccc3)C=C2)C=C1
InChIInChI=1S/C28H28/c1-4-6-12-23(5-2)26-16-11-21-28(3,22-20-26)27-17-10-15-25(18-19-27)24-13-8-7-9-14-24/h4-22,27H,2H2,1,3H3/b6-4-,23-12+
InChIKeyKKRAITQIODUKLY-UTKXYVJPSA-N
XLogP7.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

7-tert-butyl-7-methyl-3-phenylcyclohepta-1,3,5-triene
CID 143426144
1-methyl-4-phenylcyclohepta-2,4,6-trien-1-ol
CID 145162638
2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-5,7-diphenylcyclohepta-1,3,5-triene
CID 145356580
5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene
CID 144761623
1-hepta-1,3,5-trien-3-yl-2-methylbenzene
CID 123500463
2-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145217979
[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzene;2-methyl-4-phenyl-1H-diazete
CID 143422524
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine
CID 139505739
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline
CID 144768170
7-methyl-7-[4-[(4R)-4-methylcyclohepta-1,6-dien-1-yl]cyclohepta-3,5-dien-1-yl]-3-phenylcyclohepta-1,3,5-triene
CID 171619886
hepta-1,3,5-trien-3-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-phenyl-λ4-sulfane
CID 123298765
5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine
CID 130452753

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C(=C\C=C/C)C1=CC=CC(C)(C2C=CC=C(c3ccccc3)C=C2)C=C1.
What is the InChIKey of 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?
The InChIKey is KKRAITQIODUKLY-UTKXYVJPSA-N. The full InChI is InChI=1S/C28H28/c1-4-6-12-23(5-2)26-16-11-21-28(3,22-20-26)27-17-10-15-25(18-19-27)24-13-8-7-9-14-24/h4-22,27H,2H2,1,3H3/b6-4-,23-12+.
What are the key properties of 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?
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 has a molecular weight of 364.53 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145331624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).