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

C67H64 — CID 144746019

IUPAC9-[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
SMILESC=C(/C=C(/c1cccc(C/C=C(\C=C(/C)C2=CC=CCC2)c2ccccc2)c1)c1cc(-c2cc3ccccc3c3ccccc23)ccc1C)c1cc2ccccc2c2c1C=CCC2.CC.CC
InChIInChI=1S/C63H52.2C2H6/c1-43-33-35-53(63-42-52-25-11-13-28-55(52)57-30-15-17-32-59(57)63)41-60(43)62(38-45(3)61-40-51-24-10-12-27-54(51)56-29-14-16-31-58(56)61)50-26-18-19-46(39-50)34-36-49(48-22-8-5-9-23-48)37-44(2)47-20-6-4-7-21-47;2*1-2/h4-6,8-13,15-20,22-28,30-33,35-42H,3,7,14,21,29,34H2,1-2H3;2*1-2H3/b44-37+,49-36+,62-38-;;
InChIKeyJUEIRKWAENXHPD-KAJXAQIMSA-N
MW869.25 g/mol
LogP19.13
Rot. Bonds10

About 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

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 (PubChem CID 144746019) has the molecular formula C67H64 and a molecular weight of 869.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID144746019
Molecular FormulaC67H64
Molecular Weight869.25 g/mol
Exact Mass868.50
IUPAC Name9-[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
SMILESC=C(/C=C(/c1cccc(C/C=C(\C=C(/C)C2=CC=CCC2)c2ccccc2)c1)c1cc(-c2cc3ccccc3c3ccccc23)ccc1C)c1cc2ccccc2c2c1C=CCC2.CC.CC
InChIInChI=1S/C63H52.2C2H6/c1-43-33-35-53(63-42-52-25-11-13-28-55(52)57-30-15-17-32-59(57)63)41-60(43)62(38-45(3)61-40-51-24-10-12-27-54(51)56-29-14-16-31-58(56)61)50-26-18-19-46(39-50)34-36-49(48-22-8-5-9-23-48)37-44(2)47-20-6-4-7-21-47;2*1-2/h4-6,8-13,15-20,22-28,30-33,35-42H,3,7,14,21,29,34H2,1-2H3;2*1-2H3/b44-37+,49-36+,62-38-;;
InChIKeyJUEIRKWAENXHPD-KAJXAQIMSA-N
XLogP19.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.25
LogP ≤ 519.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 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;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
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;9-[3-(3-ethenyl-4-ethyl-5,6-dihydronaphthalen-1-yl)phenyl]-10-(4-phenanthren-9-ylphenyl)anthracene
CID 143848419
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-[2-methyl-5-(10-naphthalen-1-yl-1,2-dihydroanthracen-9-yl)phenyl]benzenethiol
CID 166906974
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
9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene
CID 145267303
ethane;10-[(1E,3Z)-2-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylphenyl]penta-1,3-dienyl]-3,4-dihydrophenanthrene;methane
CID 144915141
1-methyl-2-(2-methylphenyl)-10-[3-[(E)-3-phenylbut-2-enyl]phenyl]triphenylene
CID 142323613
2-[2-[4-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-4a,5-dihydroquinazolin-4-yl]-1-phenylprop-1-en-1-amine
CID 144777221
1-methyl-3-(5-methyl-3-phenylhexa-2,4-dienyl)benzene
CID 123209273

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=C(/c1cccc(C/C=C(\C=C(/C)C2=CC=CCC2)c2ccccc2)c1)c1cc(-c2cc3ccccc3c3ccccc23)ccc1C)c1cc2ccccc2c2c1C=CCC2.CC.CC.
What is the InChIKey of 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?
The InChIKey is JUEIRKWAENXHPD-KAJXAQIMSA-N. The full InChI is InChI=1S/C63H52.2C2H6/c1-43-33-35-53(63-42-52-25-11-13-28-55(52)57-30-15-17-32-59(57)63)41-60(43)62(38-45(3)61-40-51-24-10-12-27-54(51)56-29-14-16-31-58(56)61)50-26-18-19-46(39-50)34-36-49(48-22-8-5-9-23-48)37-44(2)47-20-6-4-7-21-47;2*1-2/h4-6,8-13,15-20,22-28,30-33,35-42H,3,7,14,21,29,34H2,1-2H3;2*1-2H3/b44-37+,49-36+,62-38-;;.
What are the key properties of 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?
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 has a molecular weight of 869.25 g/mol, XLogP of 19.13, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144746019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).