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

C49H44 — CID 144896769

IUPAC1-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
SMILESC=C(/C=C(\C)c1ccccc1-c1ccccc1C1=CC(C)CC=C1C1=CCC(c2ccccc2C)C(c2ccccc2)=C1)c1ccccc1
InChIInChI=1S/C49H44/c1-34-27-29-43(40-28-30-47(41-22-12-11-17-35(41)2)48(33-40)39-20-9-6-10-21-39)49(31-34)46-26-16-15-25-45(46)44-24-14-13-23-42(44)37(4)32-36(3)38-18-7-5-8-19-38/h5-26,28-29,31-34,47H,3,27,30H2,1-2,4H3/b37-32+
InChIKeyDEIRBMNIEYOIST-BQNXFWFHSA-N
MW632.89 g/mol
LogP13.33
Rot. Bonds8

About 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

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 (PubChem CID 144896769) has the molecular formula C49H44 and a molecular weight of 632.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID144896769
Molecular FormulaC49H44
Molecular Weight632.89 g/mol
Exact Mass632.34
IUPAC Name1-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
SMILESC=C(/C=C(\C)c1ccccc1-c1ccccc1C1=CC(C)CC=C1C1=CCC(c2ccccc2C)C(c2ccccc2)=C1)c1ccccc1
InChIInChI=1S/C49H44/c1-34-27-29-43(40-28-30-47(41-22-12-11-17-35(41)2)48(33-40)39-20-9-6-10-21-39)49(31-34)46-26-16-15-25-45(46)44-24-14-13-23-42(44)37(4)32-36(3)38-18-7-5-8-19-38/h5-26,28-29,31-34,47H,3,27,30H2,1-2,4H3/b37-32+
InChIKeyDEIRBMNIEYOIST-BQNXFWFHSA-N
XLogP13.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.89
LogP ≤ 513.33
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-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[5-(2,3-dihydrofluoranthen-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine
CID 129171479
5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene
CID 143708183
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
acetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene
CID 145465538
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CID 134964363
3-methyl-6-phenylcyclohexa-1,5-dien-1-amine
CID 146321174
2-(2-but-2-en-2-ylphenyl)-4-(2-methoxy-3-methylphenyl)-6-phenyl-1,3,5-triazine
CID 123847148
1-methyl-2-[(Z)-5-methyl-4-methylidenehex-2-en-2-yl]benzene
CID 163229113
1-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)benzene
CID 142604826
6-[4-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]phenyl]-3,4-dihydro-2H-chromene
CID 145465308
(4-methylcyclobuten-1-yl)benzene
CID 173414108
1-methyl-5-[(2E,4Z,6Z)-4-(2-phenylprop-2-enylidene)nona-2,6,8-trien-2-yl]naphthalene
CID 144969308

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=C(\C)c1ccccc1-c1ccccc1C1=CC(C)CC=C1C1=CCC(c2ccccc2C)C(c2ccccc2)=C1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is DEIRBMNIEYOIST-BQNXFWFHSA-N. The full InChI is InChI=1S/C49H44/c1-34-27-29-43(40-28-30-47(41-22-12-11-17-35(41)2)48(33-40)39-20-9-6-10-21-39)49(31-34)46-26-16-15-25-45(46)44-24-14-13-23-42(44)37(4)32-36(3)38-18-7-5-8-19-38/h5-26,28-29,31-34,47H,3,27,30H2,1-2,4H3/b37-32+.
What are the key properties of 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?
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 has a molecular weight of 632.89 g/mol, XLogP of 13.33, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144896769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).