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

C71H68 — CID 144746067

IUPAC5-[(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
SMILESC=C.C=C(/C=C(\C)C1=CC=C(/C(=C/C(=C)c2cc3c(c4ccccc24)C#CCC=C3)c2cc(-c3cc4ccccc4c4ccc#cc34)ccc2C)CC1)c1ccccc1.CC.CC.CCc1ccccc1
InChIInChI=1S/C57H42.C8H10.2C2H6.C2H4/c1-38-27-28-47(57-37-46-20-11-12-22-49(46)51-24-14-16-26-53(51)57)36-54(38)56(44-31-29-43(30-32-44)40(3)33-39(2)42-17-7-5-8-18-42)34-41(4)55-35-45-19-9-6-10-21-48(45)50-23-13-15-25-52(50)55;1-2-8-6-4-3-5-7-8;3*1-2/h5,7-9,11-15,17-20,22-25,27-29,31,33-37H,2,4,6,30,32H2,1,3H3;3-7H,2H2,1H3;2*1-2H3;1-2H2/b40-33+,56-34-;;;;
InChIKeyQEFDWSXIWRNQIZ-APBZVTJISA-N
MW921.32 g/mol
LogP20.00
Rot. Bonds9

About 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

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 (PubChem CID 144746067) has the molecular formula C71H68 and a molecular weight of 921.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID144746067
Molecular FormulaC71H68
Molecular Weight921.32 g/mol
Exact Mass920.53
IUPAC Name5-[(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
SMILESC=C.C=C(/C=C(\C)C1=CC=C(/C(=C/C(=C)c2cc3c(c4ccccc24)C#CCC=C3)c2cc(-c3cc4ccccc4c4ccc#cc34)ccc2C)CC1)c1ccccc1.CC.CC.CCc1ccccc1
InChIInChI=1S/C57H42.C8H10.2C2H6.C2H4/c1-38-27-28-47(57-37-46-20-11-12-22-49(46)51-24-14-16-26-53(51)57)36-54(38)56(44-31-29-43(30-32-44)40(3)33-39(2)42-17-7-5-8-18-42)34-41(4)55-35-45-19-9-6-10-21-48(45)50-23-13-15-25-52(50)55;1-2-8-6-4-3-5-7-8;3*1-2/h5,7-9,11-15,17-20,22-25,27-29,31,33-37H,2,4,6,30,32H2,1,3H3;3-7H,2H2,1H3;2*1-2H3;1-2H2/b40-33+,56-34-;;;;
InChIKeyQEFDWSXIWRNQIZ-APBZVTJISA-N
XLogP20.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.32
LogP ≤ 520.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
ethane;9-[3-(3-ethenyl-4-ethyl-5,6-dihydronaphthalen-1-yl)phenyl]-10-(4-phenanthren-9-ylphenyl)anthracene
CID 143848419
5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene
CID 143708183
4-[4-[(3Z)-4-(2-methylnaphthalen-1-yl)-4-phenylbuta-1,3-dien-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 166796424
N-[(3Z,5E,6E)-5-ethylidene-6-methyldodeca-1,3,6,9-tetraen-2-yl]-N-methyl-7,8-didehydrophenanthren-9-amine
CID 144660610
N'-[(Z)-1-[4-[3-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]naphthalen-1-yl]-3-phenylprop-1-enyl]benzenecarboximidamide
CID 176835262
ethane;1-[4-[(3E)-5-phenylhexa-1,3,5-trien-3-yl]phenyl]naphthalene
CID 145073064
9-[4-[3-[4-[3,4-bis(ethenyl)naphthalen-1-yl]-2-methylphenyl]phenyl]-3-methylphenyl]phenanthrene
CID 143742640
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
2-phenanthren-9-yl-7-[(1Z)-3-phenanthren-9-yl-1-phenylbuta-1,3-dienyl]-4-phenylquinolin-8-amine
CID 89233103

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C.C=C(/C=C(\C)C1=CC=C(/C(=C/C(=C)c2cc3c(c4ccccc24)C#CCC=C3)c2cc(-c3cc4ccccc4c4ccc#cc34)ccc2C)CC1)c1ccccc1.CC.CC.CCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is QEFDWSXIWRNQIZ-APBZVTJISA-N. The full InChI is InChI=1S/C57H42.C8H10.2C2H6.C2H4/c1-38-27-28-47(57-37-46-20-11-12-22-49(46)51-24-14-16-26-53(51)57)36-54(38)56(44-31-29-43(30-32-44)40(3)33-39(2)42-17-7-5-8-18-42)34-41(4)55-35-45-19-9-6-10-21-48(45)50-23-13-15-25-52(50)55;1-2-8-6-4-3-5-7-8;3*1-2/h5,7-9,11-15,17-20,22-25,27-29,31,33-37H,2,4,6,30,32H2,1,3H3;3-7H,2H2,1H3;2*1-2H3;1-2H2/b40-33+,56-34-;;;;.
What are the key properties of 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?
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 has a molecular weight of 921.32 g/mol, XLogP of 20.00, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144746067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).