3-(5-cyclohexa-1,5-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)-6-(3,5-diphenylphenyl)-9,10-bis(ethenyl)phenanthrene

C54H42 — CID 143743279

IUPAC3-(5-cyclohexa-1,5-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)-6-(3,5-diphenylphenyl)-9,10-bis(ethenyl)phenanthrene
SMILESC=Cc1c(C=C)c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2c2cc(C3=CC(c4ccccc4)=CC(C4=CCCC=C4)C3)ccc12
InChIInChI=1S/C54H42/c1-3-49-50(4-2)52-28-26-42(48-33-45(39-21-13-7-14-22-39)30-46(34-48)40-23-15-8-16-24-40)36-54(52)53-35-41(25-27-51(49)53)47-31-43(37-17-9-5-10-18-37)29-44(32-47)38-19-11-6-12-20-38/h3-7,9-15,17-33,35-36,46H,1-2,8,16,34H2
InChIKeyMAGUNKAZEBZPDO-UHFFFAOYSA-N
MW690.93 g/mol
LogP15.04
Rot. Bonds8

About 3-(5-cyclohexa-1,5-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)-6-(3,5-diphenylphenyl)-9,10-bis(ethenyl)phenanthrene

3-(5-cyclohexa-1,5-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)-6-(3,5-diphenylphenyl)-9,10-bis(ethenyl)phenanthrene (PubChem CID 143743279) has the molecular formula C54H42 and a molecular weight of 690.93 g/mol. Its IUPAC name is 3-(5-cyclohexa-1,5-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)-6-(3,5-diphenylphenyl)-9,10-bis(ethenyl)phenanthrene.

Molecular Properties

Compound Name3-(5-cyclohexa-1,5-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)-6-(3,5-diphenylphenyl)-9,10-bis(ethenyl)phenanthrene
PubChem CID143743279
Molecular FormulaC54H42
Molecular Weight690.93 g/mol
Exact Mass690.33
IUPAC Name3-(5-cyclohexa-1,5-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)-6-(3,5-diphenylphenyl)-9,10-bis(ethenyl)phenanthrene
SMILESC=Cc1c(C=C)c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2c2cc(C3=CC(c4ccccc4)=CC(C4=CCCC=C4)C3)ccc12
InChIInChI=1S/C54H42/c1-3-49-50(4-2)52-28-26-42(48-33-45(39-21-13-7-14-22-39)30-46(34-48)40-23-15-8-16-24-40)36-54(52)53-35-41(25-27-51(49)53)47-31-43(37-17-9-5-10-18-37)29-44(32-47)38-19-11-6-12-20-38/h3-7,9-15,17-33,35-36,46H,1-2,8,16,34H2
InChIKeyMAGUNKAZEBZPDO-UHFFFAOYSA-N
XLogP15.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 515.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-5,7-di(triphenylen-2-yl)isoquinoline
CID 146332269
9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene
CID 123534233
N-(4-dibenzothiophen-2-ylphenyl)-4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 90207073
5-methyl-1,3-diphenylcyclohexa-1,3-diene
CID 154531936
2-[3-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]-4,6-diphenylpyrimidine
CID 166797282
9,10-bis(ethenyl)-6-(3-phenanthren-9-ylphenyl)-2-phenylphenanthrene
CID 143742613
2-(3,5-diphenylcyclohexa-2,4-dien-1-yl)-9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 135143843
2-[4-[10-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-9-(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 155323529
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
2-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)carbazol-9-yl]-8-(3,5-diphenylphenyl)-5,10-diphenylphenazine
CID 164756522
2-cyclohexa-1,5-dien-1-yl-4-phenyl-2H-pyrrole
CID 144876573
2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 137397562

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclohexa-1,5-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)-6-(3,5-diphenylphenyl)-9,10-bis(ethenyl)phenanthrene?
The IUPAC name of 3-(5-cyclohexa-1,5-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)-6-(3,5-diphenylphenyl)-9,10-bis(ethenyl)phenanthrene (CID 143743279) is 3-(5-cyclohexa-1,5-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)-6-(3,5-diphenylphenyl)-9,10-bis(ethenyl)phenanthrene.
What is the SMILES notation for 3-(5-cyclohexa-1,5-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)-6-(3,5-diphenylphenyl)-9,10-bis(ethenyl)phenanthrene?
The canonical SMILES for 3-(5-cyclohexa-1,5-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)-6-(3,5-diphenylphenyl)-9,10-bis(ethenyl)phenanthrene is C=Cc1c(C=C)c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2c2cc(C3=CC(c4ccccc4)=CC(C4=CCCC=C4)C3)ccc12.
What is the InChIKey of 3-(5-cyclohexa-1,5-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)-6-(3,5-diphenylphenyl)-9,10-bis(ethenyl)phenanthrene?
The InChIKey is MAGUNKAZEBZPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42/c1-3-49-50(4-2)52-28-26-42(48-33-45(39-21-13-7-14-22-39)30-46(34-48)40-23-15-8-16-24-40)36-54(52)53-35-41(25-27-51(49)53)47-31-43(37-17-9-5-10-18-37)29-44(32-47)38-19-11-6-12-20-38/h3-7,9-15,17-33,35-36,46H,1-2,8,16,34H2.
What are the key properties of 3-(5-cyclohexa-1,5-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)-6-(3,5-diphenylphenyl)-9,10-bis(ethenyl)phenanthrene?
3-(5-cyclohexa-1,5-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)-6-(3,5-diphenylphenyl)-9,10-bis(ethenyl)phenanthrene has a molecular weight of 690.93 g/mol, XLogP of 15.04, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclohexa-1,5-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)-6-(3,5-diphenylphenyl)-9,10-bis(ethenyl)phenanthrene is sourced from PubChem (CID 143743279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).