2-[(E,1E)-3-[3-(3,5-diphenylphenyl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1-ethylidenebut-2-enyl]pyridine

C54H42N2 — CID 166695978

IUPAC2-[(E,1E)-3-[3-(3,5-diphenylphenyl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1-ethylidenebut-2-enyl]pyridine
SMILESC/C=C(\C=C(/C)c1c2ccccc2c(C2=CC=CC(c3ccccn3)C2)c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc12)c1ccccn1
InChIInChI=1S/C54H42N2/c1-3-38(51-25-12-14-29-55-51)31-37(2)53-47-23-10-11-24-48(47)54(43-22-16-21-42(32-43)52-26-13-15-30-56-52)50-36-41(27-28-49(50)53)46-34-44(39-17-6-4-7-18-39)33-45(35-46)40-19-8-5-9-20-40/h3-31,33-36,42H,32H2,1-2H3/b37-31+,38-3+
InChIKeyQBZCSJOXOGKPCE-VYWMDFAHSA-N
MW718.94 g/mol
LogP14.42
Rot. Bonds8

About 2-[(E,1E)-3-[3-(3,5-diphenylphenyl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1-ethylidenebut-2-enyl]pyridine

2-[(E,1E)-3-[3-(3,5-diphenylphenyl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1-ethylidenebut-2-enyl]pyridine (PubChem CID 166695978) has the molecular formula C54H42N2 and a molecular weight of 718.94 g/mol. Its IUPAC name is 2-[(E,1E)-3-[3-(3,5-diphenylphenyl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1-ethylidenebut-2-enyl]pyridine.

Molecular Properties

Compound Name2-[(E,1E)-3-[3-(3,5-diphenylphenyl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1-ethylidenebut-2-enyl]pyridine
PubChem CID166695978
Molecular FormulaC54H42N2
Molecular Weight718.94 g/mol
Exact Mass718.33
IUPAC Name2-[(E,1E)-3-[3-(3,5-diphenylphenyl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1-ethylidenebut-2-enyl]pyridine
SMILESC/C=C(\C=C(/C)c1c2ccccc2c(C2=CC=CC(c3ccccn3)C2)c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc12)c1ccccn1
InChIInChI=1S/C54H42N2/c1-3-38(51-25-12-14-29-55-51)31-37(2)53-47-23-10-11-24-48(47)54(43-22-16-21-42(32-43)52-26-13-15-30-56-52)50-36-41(27-28-49(50)53)46-34-44(39-17-6-4-7-18-39)33-45(35-46)40-19-8-5-9-20-40/h3-31,33-36,42H,32H2,1-2H3/b37-31+,38-3+
InChIKeyQBZCSJOXOGKPCE-VYWMDFAHSA-N
XLogP14.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.94
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine
CID 167282117
2-[3-[3-(3,5-diphenylphenyl)-10-(3-phenylphenyl)anthracen-9-yl]phenyl]pyridine
CID 171724335
2-[4-[10-[4-(3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]-3-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyridine
CID 146232865
9,10-bis(3,5-diphenylphenyl)-2-phenylanthracene
CID 59342681
3-(5-pyridin-3-ylcyclohexa-2,4-dien-1-yl)-6-(3-pyridin-3-ylphenyl)-9-[3-[3-[3-(5-pyridin-2-yl-3-pyridinyl)carbazol-9-yl]phenyl]phenyl]carbazole
CID 144737233
3-phenyl-6-[6-phenyl-9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-9-[3-[5-[3-[3-(3-phenylphenyl)-5-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazole
CID 177124486
2-(9,10-diphenylanthracen-2-yl)-4-phenylpyridine
CID 59722107
2-[3-[10-[3-(2,3-dihydropyridin-2-yl)phenyl]-3-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyridine
CID 130453294
2-methyl-3-[4-[10-[4-(2-methyl-3-pyridinyl)phenyl]-2-(3-phenylphenyl)anthracen-9-yl]phenyl]pyridine
CID 122642459
2-[4-(3,10-diphenylanthracen-9-yl)phenyl]pyrimidine
CID 90361660
4-[10-[4-(3,10-diphenylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine
CID 89025356
2-[4-[2-(3,5-diphenylphenyl)-10-(4-pyridin-2-ylphenyl)-1,2-dihydroanthracen-9-yl]phenyl]pyridine
CID 129305562

Frequently Asked Questions

What is the IUPAC name of 2-[(E,1E)-3-[3-(3,5-diphenylphenyl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1-ethylidenebut-2-enyl]pyridine?
The IUPAC name of 2-[(E,1E)-3-[3-(3,5-diphenylphenyl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1-ethylidenebut-2-enyl]pyridine (CID 166695978) is 2-[(E,1E)-3-[3-(3,5-diphenylphenyl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1-ethylidenebut-2-enyl]pyridine.
What is the SMILES notation for 2-[(E,1E)-3-[3-(3,5-diphenylphenyl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1-ethylidenebut-2-enyl]pyridine?
The canonical SMILES for 2-[(E,1E)-3-[3-(3,5-diphenylphenyl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1-ethylidenebut-2-enyl]pyridine is C/C=C(\C=C(/C)c1c2ccccc2c(C2=CC=CC(c3ccccn3)C2)c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc12)c1ccccn1.
What is the InChIKey of 2-[(E,1E)-3-[3-(3,5-diphenylphenyl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1-ethylidenebut-2-enyl]pyridine?
The InChIKey is QBZCSJOXOGKPCE-VYWMDFAHSA-N. The full InChI is InChI=1S/C54H42N2/c1-3-38(51-25-12-14-29-55-51)31-37(2)53-47-23-10-11-24-48(47)54(43-22-16-21-42(32-43)52-26-13-15-30-56-52)50-36-41(27-28-49(50)53)46-34-44(39-17-6-4-7-18-39)33-45(35-46)40-19-8-5-9-20-40/h3-31,33-36,42H,32H2,1-2H3/b37-31+,38-3+.
What are the key properties of 2-[(E,1E)-3-[3-(3,5-diphenylphenyl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1-ethylidenebut-2-enyl]pyridine?
2-[(E,1E)-3-[3-(3,5-diphenylphenyl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1-ethylidenebut-2-enyl]pyridine has a molecular weight of 718.94 g/mol, XLogP of 14.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,1E)-3-[3-(3,5-diphenylphenyl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1-ethylidenebut-2-enyl]pyridine is sourced from PubChem (CID 166695978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).