1-[2-[2-[(3E,5E)-6-cyclohexa-2,4-dien-1-yl-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-4-[(1Z,3Z)-1-(2-methylphenyl)penta-1,3-dien-2-yl]benzene

C49H44 — CID 144896733

IUPAC1-[2-[2-[(3E,5E)-6-cyclohexa-2,4-dien-1-yl-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-4-[(1Z,3Z)-1-(2-methylphenyl)penta-1,3-dien-2-yl]benzene
SMILESC=C(/C=C(\C=C(/C)C1C=CC=CC1)c1ccccc1-c1ccccc1-c1ccc(C(/C=C\C)=C\c2ccccc2C)cc1)c1ccccc1
InChIInChI=1S/C49H44/c1-5-18-44(35-43-24-13-12-19-36(43)2)41-29-31-42(32-30-41)46-25-14-16-27-48(46)49-28-17-15-26-47(49)45(33-37(3)39-20-8-6-9-21-39)34-38(4)40-22-10-7-11-23-40/h5-22,24-35,40H,3,23H2,1-2,4H3/b18-5-,38-34+,44-35-,45-33+
InChIKeyYRNJIJRFXBZQNJ-YJEKWYHESA-N
MW632.89 g/mol
LogP13.62
Rot. Bonds10

About 1-[2-[2-[(3E,5E)-6-cyclohexa-2,4-dien-1-yl-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-4-[(1Z,3Z)-1-(2-methylphenyl)penta-1,3-dien-2-yl]benzene

1-[2-[2-[(3E,5E)-6-cyclohexa-2,4-dien-1-yl-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-4-[(1Z,3Z)-1-(2-methylphenyl)penta-1,3-dien-2-yl]benzene (PubChem CID 144896733) has the molecular formula C49H44 and a molecular weight of 632.89 g/mol. Its IUPAC name is 1-[2-[2-[(3E,5E)-6-cyclohexa-2,4-dien-1-yl-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-4-[(1Z,3Z)-1-(2-methylphenyl)penta-1,3-dien-2-yl]benzene.

Molecular Properties

Compound Name1-[2-[2-[(3E,5E)-6-cyclohexa-2,4-dien-1-yl-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-4-[(1Z,3Z)-1-(2-methylphenyl)penta-1,3-dien-2-yl]benzene
PubChem CID144896733
Molecular FormulaC49H44
Molecular Weight632.89 g/mol
Exact Mass632.34
IUPAC Name1-[2-[2-[(3E,5E)-6-cyclohexa-2,4-dien-1-yl-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-4-[(1Z,3Z)-1-(2-methylphenyl)penta-1,3-dien-2-yl]benzene
SMILESC=C(/C=C(\C=C(/C)C1C=CC=CC1)c1ccccc1-c1ccccc1-c1ccc(C(/C=C\C)=C\c2ccccc2C)cc1)c1ccccc1
InChIInChI=1S/C49H44/c1-5-18-44(35-43-24-13-12-19-36(43)2)41-29-31-42(32-30-41)46-25-14-16-27-48(46)49-28-17-15-26-47(49)45(33-37(3)39-20-8-6-9-21-39)34-38(4)40-22-10-7-11-23-40/h5-22,24-35,40H,3,23H2,1-2,4H3/b18-5-,38-34+,44-35-,45-33+
InChIKeyYRNJIJRFXBZQNJ-YJEKWYHESA-N
XLogP13.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.89
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[(3E,5E)-6-cyclohexa-2,4-dien-1-yl-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-4-[(1Z,3Z)-1-(2-methylphenyl)penta-1,3-dien-2-yl]benzene with MolForge

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Related Compounds

ethane;[(3E,5Z)-4-phenylhepta-1,3,5-trien-2-yl]benzene
CID 145063911
1-methyl-2-[(3E,5Z)-4-(2-methylphenyl)hepta-1,3,5-trien-2-yl]benzene
CID 144508222
1-[2-[(3E,5E,7Z)-6-methyl-2-[4-[(3Z,5Z)-2-methylidene-7H-1-benzoxonin-11-yl]phenyl]nona-1,3,5,7-tetraen-4-yl]phenyl]-2-phenylethanamine
CID 142622077
2-methylprop-1-ene;1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 144743897
3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one
CID 151227666
aniline;5-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclohexa-1,3-diene
CID 142359042
ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene
CID 142469927
ethane;1-[4-[(3E)-5-phenylhexa-1,3,5-trien-3-yl]phenyl]naphthalene
CID 145073064
1-methyl-2-[4-[4-methyl-6-[2-[2-[(2E)-4-phenylpenta-2,4-dien-2-yl]phenyl]phenyl]cyclohexa-1,5-dien-1-yl]-2-phenylcyclohexa-2,4-dien-1-yl]benzene
CID 144896769
2-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]pyridine
CID 139420658
cyclohepta-1,3,5-triene;ethene;1-[(2Z)-hepta-2,4-dien-4-yl]-2-methylbenzene
CID 143300739
4-[4-[(E)-cyclohexa-2,4-dien-1-ylidene-(2-ethenylphenyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)benzene
CID 143283019

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(3E,5E)-6-cyclohexa-2,4-dien-1-yl-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-4-[(1Z,3Z)-1-(2-methylphenyl)penta-1,3-dien-2-yl]benzene?
The IUPAC name of 1-[2-[2-[(3E,5E)-6-cyclohexa-2,4-dien-1-yl-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-4-[(1Z,3Z)-1-(2-methylphenyl)penta-1,3-dien-2-yl]benzene (CID 144896733) is 1-[2-[2-[(3E,5E)-6-cyclohexa-2,4-dien-1-yl-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-4-[(1Z,3Z)-1-(2-methylphenyl)penta-1,3-dien-2-yl]benzene.
What is the SMILES notation for 1-[2-[2-[(3E,5E)-6-cyclohexa-2,4-dien-1-yl-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-4-[(1Z,3Z)-1-(2-methylphenyl)penta-1,3-dien-2-yl]benzene?
The canonical SMILES for 1-[2-[2-[(3E,5E)-6-cyclohexa-2,4-dien-1-yl-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-4-[(1Z,3Z)-1-(2-methylphenyl)penta-1,3-dien-2-yl]benzene is C=C(/C=C(\C=C(/C)C1C=CC=CC1)c1ccccc1-c1ccccc1-c1ccc(C(/C=C\C)=C\c2ccccc2C)cc1)c1ccccc1.
What is the InChIKey of 1-[2-[2-[(3E,5E)-6-cyclohexa-2,4-dien-1-yl-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-4-[(1Z,3Z)-1-(2-methylphenyl)penta-1,3-dien-2-yl]benzene?
The InChIKey is YRNJIJRFXBZQNJ-YJEKWYHESA-N. The full InChI is InChI=1S/C49H44/c1-5-18-44(35-43-24-13-12-19-36(43)2)41-29-31-42(32-30-41)46-25-14-16-27-48(46)49-28-17-15-26-47(49)45(33-37(3)39-20-8-6-9-21-39)34-38(4)40-22-10-7-11-23-40/h5-22,24-35,40H,3,23H2,1-2,4H3/b18-5-,38-34+,44-35-,45-33+.
What are the key properties of 1-[2-[2-[(3E,5E)-6-cyclohexa-2,4-dien-1-yl-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-4-[(1Z,3Z)-1-(2-methylphenyl)penta-1,3-dien-2-yl]benzene?
1-[2-[2-[(3E,5E)-6-cyclohexa-2,4-dien-1-yl-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-4-[(1Z,3Z)-1-(2-methylphenyl)penta-1,3-dien-2-yl]benzene has a molecular weight of 632.89 g/mol, XLogP of 13.62, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(3E,5E)-6-cyclohexa-2,4-dien-1-yl-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-4-[(1Z,3Z)-1-(2-methylphenyl)penta-1,3-dien-2-yl]benzene is sourced from PubChem (CID 144896733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).