2,3-dimethylbut-2-ene;3-[3-[3-[3-(5-methoxycyclohexa-1,5-dien-1-yl)phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine

C47H44N2O — CID 143898123

IUPAC2,3-dimethylbut-2-ene;3-[3-[3-[3-(5-methoxycyclohexa-1,5-dien-1-yl)phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
SMILESCC(C)=C(C)C.COC1=CC(c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)cc(-c4cccc(-c5cccnc5)c4)c3)c2)=CCC1
InChIInChI=1S/C41H32N2O.C6H12/c1-44-41-17-5-14-35(26-41)29-8-2-11-32(20-29)38-23-39(33-12-3-9-30(21-33)36-15-6-18-42-27-36)25-40(24-38)34-13-4-10-31(22-34)37-16-7-19-43-28-37;1-5(2)6(3)4/h2-4,6-16,18-28H,5,17H2,1H3;1-4H3
InChIKeyUFPFWBKYFXVEOJ-UHFFFAOYSA-N
MW652.88 g/mol
LogP12.88
Rot. Bonds7

About 2,3-dimethylbut-2-ene;3-[3-[3-[3-(5-methoxycyclohexa-1,5-dien-1-yl)phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine

2,3-dimethylbut-2-ene;3-[3-[3-[3-(5-methoxycyclohexa-1,5-dien-1-yl)phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine (PubChem CID 143898123) has the molecular formula C47H44N2O and a molecular weight of 652.88 g/mol. Its IUPAC name is 2,3-dimethylbut-2-ene;3-[3-[3-[3-(5-methoxycyclohexa-1,5-dien-1-yl)phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine.

Molecular Properties

Compound Name2,3-dimethylbut-2-ene;3-[3-[3-[3-(5-methoxycyclohexa-1,5-dien-1-yl)phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
PubChem CID143898123
Molecular FormulaC47H44N2O
Molecular Weight652.88 g/mol
Exact Mass652.35
IUPAC Name2,3-dimethylbut-2-ene;3-[3-[3-[3-(5-methoxycyclohexa-1,5-dien-1-yl)phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
SMILESCC(C)=C(C)C.COC1=CC(c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)cc(-c4cccc(-c5cccnc5)c4)c3)c2)=CCC1
InChIInChI=1S/C41H32N2O.C6H12/c1-44-41-17-5-14-35(26-41)29-8-2-11-32(20-29)38-23-39(33-12-3-9-30(21-33)36-15-6-18-42-27-36)25-40(24-38)34-13-4-10-31(22-34)37-16-7-19-43-28-37;1-5(2)6(3)4/h2-4,6-16,18-28H,5,17H2,1H3;1-4H3
InChIKeyUFPFWBKYFXVEOJ-UHFFFAOYSA-N
XLogP12.88
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3-dimethylbut-2-ene;3-[3-[3-[3-(5-methoxycyclohexa-1,5-dien-1-yl)phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene;3-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 158338475
3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;propane
CID 144612655
3-[3-[3-(3-pyridin-4-ylphenyl)-5-[3-(3-pyridin-3-ylphenyl)-5-(3-pyridin-4-ylphenyl)phenyl]phenyl]phenyl]pyridine
CID 51358299
3-[3-[3-phenyl-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 126704951
3-[3-[3-(3-bromophenyl)-5-[5-(1,2-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]pyridine
CID 89001223
3-[3-[3-[3-phenyl-5-[3-[3-(5-pyridin-3-yl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylpyridine
CID 155116854
3-(3,4,5-trimethoxyphenyl)pyridine
CID 141070241
3-(3-pyridin-3-ylphenyl)pyridine;4-(3-pyridin-4-ylphenyl)pyridine
CID 158129947
3-[3-[3-[3-(3,4-dihydropyridin-5-yl)phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 134483889
3-(3,5-diphenylphenyl)pyridine
CID 141411458
3-(2,5-dimethoxy-4-pyridin-3-ylphenyl)pyridine
CID 156631933
3-(2-methoxy-3-pyridin-3-ylphenyl)pyridine
CID 46316374

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbut-2-ene;3-[3-[3-[3-(5-methoxycyclohexa-1,5-dien-1-yl)phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine?
The IUPAC name of 2,3-dimethylbut-2-ene;3-[3-[3-[3-(5-methoxycyclohexa-1,5-dien-1-yl)phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine (CID 143898123) is 2,3-dimethylbut-2-ene;3-[3-[3-[3-(5-methoxycyclohexa-1,5-dien-1-yl)phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine.
What is the SMILES notation for 2,3-dimethylbut-2-ene;3-[3-[3-[3-(5-methoxycyclohexa-1,5-dien-1-yl)phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine?
The canonical SMILES for 2,3-dimethylbut-2-ene;3-[3-[3-[3-(5-methoxycyclohexa-1,5-dien-1-yl)phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine is CC(C)=C(C)C.COC1=CC(c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)cc(-c4cccc(-c5cccnc5)c4)c3)c2)=CCC1.
What is the InChIKey of 2,3-dimethylbut-2-ene;3-[3-[3-[3-(5-methoxycyclohexa-1,5-dien-1-yl)phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine?
The InChIKey is UFPFWBKYFXVEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N2O.C6H12/c1-44-41-17-5-14-35(26-41)29-8-2-11-32(20-29)38-23-39(33-12-3-9-30(21-33)36-15-6-18-42-27-36)25-40(24-38)34-13-4-10-31(22-34)37-16-7-19-43-28-37;1-5(2)6(3)4/h2-4,6-16,18-28H,5,17H2,1H3;1-4H3.
What are the key properties of 2,3-dimethylbut-2-ene;3-[3-[3-[3-(5-methoxycyclohexa-1,5-dien-1-yl)phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine?
2,3-dimethylbut-2-ene;3-[3-[3-[3-(5-methoxycyclohexa-1,5-dien-1-yl)phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine has a molecular weight of 652.88 g/mol, XLogP of 12.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbut-2-ene;3-[3-[3-[3-(5-methoxycyclohexa-1,5-dien-1-yl)phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine is sourced from PubChem (CID 143898123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).