(4E,7Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1-phenylcycloocta-1,2,4,7-tetraene

C21H20 — CID 145358006

IUPAC(4E,7Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1-phenylcycloocta-1,2,4,7-tetraene
SMILESC=C/C=C(C=C)/C1=C/C/C(C)=C\C(c2ccccc2)=C=C1
InChIInChI=1S/C21H20/c1-4-9-18(5-2)20-13-12-17(3)16-21(15-14-20)19-10-7-6-8-11-19/h4-11,13-14,16H,1-2,12H2,3H3/b17-16-,18-9+,20-13+
InChIKeyYUWWBCQCDYWJRH-UTXCDMQGSA-N
MW272.39 g/mol
LogP5.80
Rot. Bonds4

About (4E,7Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1-phenylcycloocta-1,2,4,7-tetraene

(4E,7Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1-phenylcycloocta-1,2,4,7-tetraene (PubChem CID 145358006) has the molecular formula C21H20 and a molecular weight of 272.39 g/mol. Its IUPAC name is (4E,7Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1-phenylcycloocta-1,2,4,7-tetraene.

Molecular Properties

Compound Name(4E,7Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1-phenylcycloocta-1,2,4,7-tetraene
PubChem CID145358006
Molecular FormulaC21H20
Molecular Weight272.39 g/mol
Exact Mass272.16
IUPAC Name(4E,7Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1-phenylcycloocta-1,2,4,7-tetraene
SMILESC=C/C=C(C=C)/C1=C/C/C(C)=C\C(c2ccccc2)=C=C1
InChIInChI=1S/C21H20/c1-4-9-18(5-2)20-13-12-17(3)16-21(15-14-20)19-10-7-6-8-11-19/h4-11,13-14,16H,1-2,12H2,3H3/b17-16-,18-9+,20-13+
InChIKeyYUWWBCQCDYWJRH-UTXCDMQGSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.39
LogP ≤ 55.80
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

2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-4-phenylphenol
CID 142206272
5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole
CID 145369496
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
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
2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-5,7-diphenylcyclohepta-1,3,5-triene
CID 145356580
1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane
CID 145141149
N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 88567954
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-hexa-1,3,5-trien-3-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 123956268
2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine
CID 144834616
2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol
CID 178165740

Frequently Asked Questions

What is the IUPAC name of (4E,7Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1-phenylcycloocta-1,2,4,7-tetraene?
The IUPAC name of (4E,7Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1-phenylcycloocta-1,2,4,7-tetraene (CID 145358006) is (4E,7Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1-phenylcycloocta-1,2,4,7-tetraene.
What is the SMILES notation for (4E,7Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1-phenylcycloocta-1,2,4,7-tetraene?
The canonical SMILES for (4E,7Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1-phenylcycloocta-1,2,4,7-tetraene is C=C/C=C(C=C)/C1=C/C/C(C)=C\C(c2ccccc2)=C=C1.
What is the InChIKey of (4E,7Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1-phenylcycloocta-1,2,4,7-tetraene?
The InChIKey is YUWWBCQCDYWJRH-UTXCDMQGSA-N. The full InChI is InChI=1S/C21H20/c1-4-9-18(5-2)20-13-12-17(3)16-21(15-14-20)19-10-7-6-8-11-19/h4-11,13-14,16H,1-2,12H2,3H3/b17-16-,18-9+,20-13+.
What are the key properties of (4E,7Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1-phenylcycloocta-1,2,4,7-tetraene?
(4E,7Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1-phenylcycloocta-1,2,4,7-tetraene has a molecular weight of 272.39 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1-phenylcycloocta-1,2,4,7-tetraene is sourced from PubChem (CID 145358006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).