3-[4-[3-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]phenyl]phenyl]phenyl]cyclohepta-1,3,5-triene

C33H30 — CID 142357133

IUPAC3-[4-[3-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]phenyl]phenyl]phenyl]cyclohepta-1,3,5-triene
SMILESC=C/C=C\C(=C/CC)c1cccc(-c2cccc(-c3ccc(C4=CC=CCC=C4)cc3)c2)c1
InChIInChI=1S/C33H30/c1-3-5-13-26(12-4-2)30-16-10-18-32(24-30)33-19-11-17-31(25-33)29-22-20-28(21-23-29)27-14-8-6-7-9-15-27/h3,5-6,8-25H,1,4,7H2,2H3/b13-5-,26-12+
InChIKeyLZSGWPZUCBRFOM-YMOMDMQFSA-N
MW426.60 g/mol
LogP9.46
Rot. Bonds7

About 3-[4-[3-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]phenyl]phenyl]phenyl]cyclohepta-1,3,5-triene

3-[4-[3-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]phenyl]phenyl]phenyl]cyclohepta-1,3,5-triene (PubChem CID 142357133) has the molecular formula C33H30 and a molecular weight of 426.60 g/mol. Its IUPAC name is 3-[4-[3-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]phenyl]phenyl]phenyl]cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-[4-[3-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]phenyl]phenyl]phenyl]cyclohepta-1,3,5-triene
PubChem CID142357133
Molecular FormulaC33H30
Molecular Weight426.60 g/mol
Exact Mass426.23
IUPAC Name3-[4-[3-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]phenyl]phenyl]phenyl]cyclohepta-1,3,5-triene
SMILESC=C/C=C\C(=C/CC)c1cccc(-c2cccc(-c3ccc(C4=CC=CCC=C4)cc3)c2)c1
InChIInChI=1S/C33H30/c1-3-5-13-26(12-4-2)30-16-10-18-32(24-30)33-19-11-17-31(25-33)29-22-20-28(21-23-29)27-14-8-6-7-9-15-27/h3,5-6,8-25H,1,4,7H2,2H3/b13-5-,26-12+
InChIKeyLZSGWPZUCBRFOM-YMOMDMQFSA-N
XLogP9.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-[4-[3-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]phenyl]phenyl]phenyl]cyclohepta-1,3,5-triene with MolForge

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Related Compounds

ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene
CID 144739295
1-[(3E)-hexa-1,3-dien-3-yl]-3-phenylbenzene
CID 143872310
3-(4-ethylphenyl)cyclohepta-1,3,5-triene
CID 143911712
ethane;3-(3-methyl-5-phenylphenyl)cyclohepta-1,3,5-triene
CID 145328002
2-(4-bromophenyl)-4-cyclohepta-1,3,6-trien-1-yl-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine
CID 145370653
bicyclo[3.1.0]hexa-1(6),2,4-triene;but-1-ene
CID 23063595
1-cyclohexa-1,5-dien-1-yl-3-[(3Z)-hexa-1,3,5-trien-2-yl]benzene
CID 143808839
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-5-phenylbenzene
CID 143388590
5-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2,3-dihydroinden-1-one
CID 142267790
1-[(3Z,5E)-nona-1,3,5-trien-5-yl]-3-pent-1-en-2-ylbenzene
CID 145461755
2-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E)-hexa-1,3-dien-3-yl]phenyl]-4,6-bis(3-phenylphenyl)-1,3-benzoxazole
CID 145437085
3-phenyl-9-[6-[3-[3-[(2E,4Z)-1-phenylhepta-2,4,6-trien-3-yl]phenyl]phenyl]-9H-fluoren-3-yl]carbazole
CID 155111390

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]phenyl]phenyl]phenyl]cyclohepta-1,3,5-triene?
The IUPAC name of 3-[4-[3-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]phenyl]phenyl]phenyl]cyclohepta-1,3,5-triene (CID 142357133) is 3-[4-[3-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]phenyl]phenyl]phenyl]cyclohepta-1,3,5-triene.
What is the SMILES notation for 3-[4-[3-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]phenyl]phenyl]phenyl]cyclohepta-1,3,5-triene?
The canonical SMILES for 3-[4-[3-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]phenyl]phenyl]phenyl]cyclohepta-1,3,5-triene is C=C/C=C\C(=C/CC)c1cccc(-c2cccc(-c3ccc(C4=CC=CCC=C4)cc3)c2)c1.
What is the InChIKey of 3-[4-[3-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]phenyl]phenyl]phenyl]cyclohepta-1,3,5-triene?
The InChIKey is LZSGWPZUCBRFOM-YMOMDMQFSA-N. The full InChI is InChI=1S/C33H30/c1-3-5-13-26(12-4-2)30-16-10-18-32(24-30)33-19-11-17-31(25-33)29-22-20-28(21-23-29)27-14-8-6-7-9-15-27/h3,5-6,8-25H,1,4,7H2,2H3/b13-5-,26-12+.
What are the key properties of 3-[4-[3-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]phenyl]phenyl]phenyl]cyclohepta-1,3,5-triene?
3-[4-[3-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]phenyl]phenyl]phenyl]cyclohepta-1,3,5-triene has a molecular weight of 426.60 g/mol, XLogP of 9.46, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]phenyl]phenyl]phenyl]cyclohepta-1,3,5-triene is sourced from PubChem (CID 142357133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).