1-[(3Z)-4-[3-[(2E,4E)-6-cyclohexa-1,3-dien-1-yl-2-phenylhepta-2,4-dien-4-yl]phenyl]-4-(2-methyl-5-naphthalen-1-ylphenyl)buta-1,3-dien-2-yl]naphthalene;ethane;methane

C62H68 — CID 144745994

IUPAC1-[(3Z)-4-[3-[(2E,4E)-6-cyclohexa-1,3-dien-1-yl-2-phenylhepta-2,4-dien-4-yl]phenyl]-4-(2-methyl-5-naphthalen-1-ylphenyl)buta-1,3-dien-2-yl]naphthalene;ethane;methane
SMILESC.C.C=C(/C=C(/c1cccc(C(/C=C(\C)c2ccccc2)=C/C(C)C2=CC=CCC2)c1)c1cc(-c2cccc3ccccc23)ccc1C)c1cccc2ccccc12.CC.CC
InChIInChI=1S/C56H48.2C2H6.2CH4/c1-39-32-33-49(54-31-17-25-46-23-12-14-29-53(46)54)38-55(39)56(36-42(4)51-30-16-24-45-22-11-13-28-52(45)51)48-27-15-26-47(37-48)50(34-40(2)43-18-7-5-8-19-43)35-41(3)44-20-9-6-10-21-44;2*1-2;;/h5-9,11-20,22-38,41H,4,10,21H2,1-3H3;2*1-2H3;2*1H4/b40-34+,50-35+,56-36-;;;;
InChIKeyAWYWMZDEFQCEMT-LRSSDBHFSA-N
MW813.23 g/mol
LogP18.84
Rot. Bonds10

About 1-[(3Z)-4-[3-[(2E,4E)-6-cyclohexa-1,3-dien-1-yl-2-phenylhepta-2,4-dien-4-yl]phenyl]-4-(2-methyl-5-naphthalen-1-ylphenyl)buta-1,3-dien-2-yl]naphthalene;ethane;methane

1-[(3Z)-4-[3-[(2E,4E)-6-cyclohexa-1,3-dien-1-yl-2-phenylhepta-2,4-dien-4-yl]phenyl]-4-(2-methyl-5-naphthalen-1-ylphenyl)buta-1,3-dien-2-yl]naphthalene;ethane;methane (PubChem CID 144745994) has the molecular formula C62H68 and a molecular weight of 813.23 g/mol. Its IUPAC name is 1-[(3Z)-4-[3-[(2E,4E)-6-cyclohexa-1,3-dien-1-yl-2-phenylhepta-2,4-dien-4-yl]phenyl]-4-(2-methyl-5-naphthalen-1-ylphenyl)buta-1,3-dien-2-yl]naphthalene;ethane;methane.

Molecular Properties

Compound Name1-[(3Z)-4-[3-[(2E,4E)-6-cyclohexa-1,3-dien-1-yl-2-phenylhepta-2,4-dien-4-yl]phenyl]-4-(2-methyl-5-naphthalen-1-ylphenyl)buta-1,3-dien-2-yl]naphthalene;ethane;methane
PubChem CID144745994
Molecular FormulaC62H68
Molecular Weight813.23 g/mol
Exact Mass812.53
IUPAC Name1-[(3Z)-4-[3-[(2E,4E)-6-cyclohexa-1,3-dien-1-yl-2-phenylhepta-2,4-dien-4-yl]phenyl]-4-(2-methyl-5-naphthalen-1-ylphenyl)buta-1,3-dien-2-yl]naphthalene;ethane;methane
SMILESC.C.C=C(/C=C(/c1cccc(C(/C=C(\C)c2ccccc2)=C/C(C)C2=CC=CCC2)c1)c1cc(-c2cccc3ccccc23)ccc1C)c1cccc2ccccc12.CC.CC
InChIInChI=1S/C56H48.2C2H6.2CH4/c1-39-32-33-49(54-31-17-25-46-23-12-14-29-53(46)54)38-55(39)56(36-42(4)51-30-16-24-45-22-11-13-28-52(45)51)48-27-15-26-47(37-48)50(34-40(2)43-18-7-5-8-19-43)35-41(3)44-20-9-6-10-21-44;2*1-2;;/h5-9,11-20,22-38,41H,4,10,21H2,1-3H3;2*1-2H3;2*1H4/b40-34+,50-35+,56-36-;;;;
InChIKeyAWYWMZDEFQCEMT-LRSSDBHFSA-N
XLogP18.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.23
LogP ≤ 518.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[(3Z)-4-[3-[(2E,4E)-6-cyclohexa-1,3-dien-1-yl-2-phenylhepta-2,4-dien-4-yl]phenyl]-4-(2-methyl-5-naphthalen-1-ylphenyl)buta-1,3-dien-2-yl]naphthalene;ethane;methane with MolForge

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Related Compounds

1-[(3Z)-4-[3-[(2E,4E)-6-cyclohexa-1,3-dien-1-yl-2-phenylhepta-2,4-dien-4-yl]phenyl]-4-(2-methyl-5-naphthalen-1-ylphenyl)buta-1,3-dien-2-yl]naphthalene
CID 144745995
9-[3-[(1Z)-1-[3-[(2E,4E)-5-cyclohexa-1,3-dien-1-yl-3-phenylhexa-2,4-dienyl]phenyl]-3-(5,6-dihydrophenanthren-9-yl)buta-1,3-dienyl]-4-methylphenyl]phenanthrene;ethane
CID 144746019
(Z)-3-[3-[2-(2-methylcyclohexa-1,5-dien-1-yl)ethyl]phenyl]-1-naphthalen-1-yl-3-(3-naphthalen-1-ylphenyl)prop-2-en-1-imine
CID 144746179
(E)-N-[1-[4-(4-methylphenyl)phenyl]ethenyl]-3-(4-naphthalen-1-ylphenyl)-1-phenylbut-2-en-1-imine
CID 166864208
5-[(3Z)-4-[5-(7,8-didehydrophenanthren-9-yl)-2-methylphenyl]-4-[4-[(2E)-4-phenylpenta-2,4-dien-2-yl]cyclohexa-1,3-dien-1-yl]buta-1,3-dien-2-yl]-10,11-didehydro-9H-cyclohepta[a]naphthalene;ethane;ethene;ethylbenzene
CID 144746067
ethane;1-[4-[(3E)-5-phenylhexa-1,3,5-trien-3-yl]phenyl]naphthalene
CID 145073064
4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174709579
N-[(1Z)-3-cyclohexa-1,3-dien-1-yl-1-(3-phenylphenyl)buta-1,3-dienyl]propan-2-imine;ethane;propane;propylbenzene;2,8,9-trimethyl-1-(2-methylphenyl)triphenylene
CID 166096267
6-naphthalen-1-ylnaphthalene-2-carboxylic acid
CID 57264247
7-cyclohexa-1,3-dien-1-yl-10-[5-(9-phenylcarbazol-3-yl)naphthalen-1-yl]benzo[c]carbazole
CID 139481313
N-[(1E,3E)-5-cyclohexa-1,3-dien-1-yl-5-imino-3-phenylpenta-1,3-dienyl]-1-[4-[4-methyl-3-[2-[2-(1-phenylethenyl)phenyl]propan-2-yl]phenyl]phenyl]naphthalen-2-amine
CID 137295039
5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene
CID 143708183

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-4-[3-[(2E,4E)-6-cyclohexa-1,3-dien-1-yl-2-phenylhepta-2,4-dien-4-yl]phenyl]-4-(2-methyl-5-naphthalen-1-ylphenyl)buta-1,3-dien-2-yl]naphthalene;ethane;methane?
The IUPAC name of 1-[(3Z)-4-[3-[(2E,4E)-6-cyclohexa-1,3-dien-1-yl-2-phenylhepta-2,4-dien-4-yl]phenyl]-4-(2-methyl-5-naphthalen-1-ylphenyl)buta-1,3-dien-2-yl]naphthalene;ethane;methane (CID 144745994) is 1-[(3Z)-4-[3-[(2E,4E)-6-cyclohexa-1,3-dien-1-yl-2-phenylhepta-2,4-dien-4-yl]phenyl]-4-(2-methyl-5-naphthalen-1-ylphenyl)buta-1,3-dien-2-yl]naphthalene;ethane;methane.
What is the SMILES notation for 1-[(3Z)-4-[3-[(2E,4E)-6-cyclohexa-1,3-dien-1-yl-2-phenylhepta-2,4-dien-4-yl]phenyl]-4-(2-methyl-5-naphthalen-1-ylphenyl)buta-1,3-dien-2-yl]naphthalene;ethane;methane?
The canonical SMILES for 1-[(3Z)-4-[3-[(2E,4E)-6-cyclohexa-1,3-dien-1-yl-2-phenylhepta-2,4-dien-4-yl]phenyl]-4-(2-methyl-5-naphthalen-1-ylphenyl)buta-1,3-dien-2-yl]naphthalene;ethane;methane is C.C.C=C(/C=C(/c1cccc(C(/C=C(\C)c2ccccc2)=C/C(C)C2=CC=CCC2)c1)c1cc(-c2cccc3ccccc23)ccc1C)c1cccc2ccccc12.CC.CC.
What is the InChIKey of 1-[(3Z)-4-[3-[(2E,4E)-6-cyclohexa-1,3-dien-1-yl-2-phenylhepta-2,4-dien-4-yl]phenyl]-4-(2-methyl-5-naphthalen-1-ylphenyl)buta-1,3-dien-2-yl]naphthalene;ethane;methane?
The InChIKey is AWYWMZDEFQCEMT-LRSSDBHFSA-N. The full InChI is InChI=1S/C56H48.2C2H6.2CH4/c1-39-32-33-49(54-31-17-25-46-23-12-14-29-53(46)54)38-55(39)56(36-42(4)51-30-16-24-45-22-11-13-28-52(45)51)48-27-15-26-47(37-48)50(34-40(2)43-18-7-5-8-19-43)35-41(3)44-20-9-6-10-21-44;2*1-2;;/h5-9,11-20,22-38,41H,4,10,21H2,1-3H3;2*1-2H3;2*1H4/b40-34+,50-35+,56-36-;;;;.
What are the key properties of 1-[(3Z)-4-[3-[(2E,4E)-6-cyclohexa-1,3-dien-1-yl-2-phenylhepta-2,4-dien-4-yl]phenyl]-4-(2-methyl-5-naphthalen-1-ylphenyl)buta-1,3-dien-2-yl]naphthalene;ethane;methane?
1-[(3Z)-4-[3-[(2E,4E)-6-cyclohexa-1,3-dien-1-yl-2-phenylhepta-2,4-dien-4-yl]phenyl]-4-(2-methyl-5-naphthalen-1-ylphenyl)buta-1,3-dien-2-yl]naphthalene;ethane;methane has a molecular weight of 813.23 g/mol, XLogP of 18.84, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-4-[3-[(2E,4E)-6-cyclohexa-1,3-dien-1-yl-2-phenylhepta-2,4-dien-4-yl]phenyl]-4-(2-methyl-5-naphthalen-1-ylphenyl)buta-1,3-dien-2-yl]naphthalene;ethane;methane is sourced from PubChem (CID 144745994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).