3-[4-[[4-[(1E)-2-(4-cyclohexa-1,5-dien-1-ylphenyl)buta-1,3-dienyl]-2-[4-[4-(1,2-dihydropyridin-5-yl)phenyl]phenyl]-3H-pyrrol-5-yl]methyl]phenyl]pyridine

C49H41N3 — CID 170123981

IUPAC3-[4-[[4-[(1E)-2-(4-cyclohexa-1,5-dien-1-ylphenyl)buta-1,3-dienyl]-2-[4-[4-(1,2-dihydropyridin-5-yl)phenyl]phenyl]-3H-pyrrol-5-yl]methyl]phenyl]pyridine
SMILESC=C/C(=C\C1=C(Cc2ccc(-c3cccnc3)cc2)N=C(c2ccc(-c3ccc(C4=CNCC=C4)cc3)cc2)C1)c1ccc(C2=CCCC=C2)cc1
InChIInChI=1S/C49H41N3/c1-2-36(38-16-18-39(19-17-38)37-8-4-3-5-9-37)31-47-32-49(52-48(47)30-35-12-14-42(15-13-35)45-10-6-28-50-33-45)44-26-24-41(25-27-44)40-20-22-43(23-21-40)46-11-7-29-51-34-46/h2,4,6-28,31,33-34,51H,1,3,5,29-30,32H2/b36-31+
InChIKeyGLTHWIQBNHNPQL-XKMRCYARSA-N
MW671.89 g/mol
LogP11.61
Rot. Bonds10

About 3-[4-[[4-[(1E)-2-(4-cyclohexa-1,5-dien-1-ylphenyl)buta-1,3-dienyl]-2-[4-[4-(1,2-dihydropyridin-5-yl)phenyl]phenyl]-3H-pyrrol-5-yl]methyl]phenyl]pyridine

3-[4-[[4-[(1E)-2-(4-cyclohexa-1,5-dien-1-ylphenyl)buta-1,3-dienyl]-2-[4-[4-(1,2-dihydropyridin-5-yl)phenyl]phenyl]-3H-pyrrol-5-yl]methyl]phenyl]pyridine (PubChem CID 170123981) has the molecular formula C49H41N3 and a molecular weight of 671.89 g/mol. Its IUPAC name is 3-[4-[[4-[(1E)-2-(4-cyclohexa-1,5-dien-1-ylphenyl)buta-1,3-dienyl]-2-[4-[4-(1,2-dihydropyridin-5-yl)phenyl]phenyl]-3H-pyrrol-5-yl]methyl]phenyl]pyridine.

Molecular Properties

Compound Name3-[4-[[4-[(1E)-2-(4-cyclohexa-1,5-dien-1-ylphenyl)buta-1,3-dienyl]-2-[4-[4-(1,2-dihydropyridin-5-yl)phenyl]phenyl]-3H-pyrrol-5-yl]methyl]phenyl]pyridine
PubChem CID170123981
Molecular FormulaC49H41N3
Molecular Weight671.89 g/mol
Exact Mass671.33
IUPAC Name3-[4-[[4-[(1E)-2-(4-cyclohexa-1,5-dien-1-ylphenyl)buta-1,3-dienyl]-2-[4-[4-(1,2-dihydropyridin-5-yl)phenyl]phenyl]-3H-pyrrol-5-yl]methyl]phenyl]pyridine
SMILESC=C/C(=C\C1=C(Cc2ccc(-c3cccnc3)cc2)N=C(c2ccc(-c3ccc(C4=CNCC=C4)cc3)cc2)C1)c1ccc(C2=CCCC=C2)cc1
InChIInChI=1S/C49H41N3/c1-2-36(38-16-18-39(19-17-38)37-8-4-3-5-9-37)31-47-32-49(52-48(47)30-35-12-14-42(15-13-35)45-10-6-28-50-33-45)44-26-24-41(25-27-44)40-20-22-43(23-21-40)46-11-7-29-51-34-46/h2,4,6-28,31,33-34,51H,1,3,5,29-30,32H2/b36-31+
InChIKeyGLTHWIQBNHNPQL-XKMRCYARSA-N
XLogP11.61
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.89
LogP ≤ 511.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[[4-[(1E)-2-(4-cyclohexa-1,5-dien-1-ylphenyl)buta-1,3-dienyl]-2-[4-[4-(1,2-dihydropyridin-5-yl)phenyl]phenyl]-3H-pyrrol-5-yl]methyl]phenyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(1E)-2-(4-cyclohexa-1,5-dien-1-ylphenyl)buta-1,3-dienyl]-2-[4-[4-(1,2-dihydropyridin-5-yl)phenyl]phenyl]-3H-pyrrol-5-yl]methyl]phenyl]pyridine?
The IUPAC name of 3-[4-[[4-[(1E)-2-(4-cyclohexa-1,5-dien-1-ylphenyl)buta-1,3-dienyl]-2-[4-[4-(1,2-dihydropyridin-5-yl)phenyl]phenyl]-3H-pyrrol-5-yl]methyl]phenyl]pyridine (CID 170123981) is 3-[4-[[4-[(1E)-2-(4-cyclohexa-1,5-dien-1-ylphenyl)buta-1,3-dienyl]-2-[4-[4-(1,2-dihydropyridin-5-yl)phenyl]phenyl]-3H-pyrrol-5-yl]methyl]phenyl]pyridine.
What is the SMILES notation for 3-[4-[[4-[(1E)-2-(4-cyclohexa-1,5-dien-1-ylphenyl)buta-1,3-dienyl]-2-[4-[4-(1,2-dihydropyridin-5-yl)phenyl]phenyl]-3H-pyrrol-5-yl]methyl]phenyl]pyridine?
The canonical SMILES for 3-[4-[[4-[(1E)-2-(4-cyclohexa-1,5-dien-1-ylphenyl)buta-1,3-dienyl]-2-[4-[4-(1,2-dihydropyridin-5-yl)phenyl]phenyl]-3H-pyrrol-5-yl]methyl]phenyl]pyridine is C=C/C(=C\C1=C(Cc2ccc(-c3cccnc3)cc2)N=C(c2ccc(-c3ccc(C4=CNCC=C4)cc3)cc2)C1)c1ccc(C2=CCCC=C2)cc1.
What is the InChIKey of 3-[4-[[4-[(1E)-2-(4-cyclohexa-1,5-dien-1-ylphenyl)buta-1,3-dienyl]-2-[4-[4-(1,2-dihydropyridin-5-yl)phenyl]phenyl]-3H-pyrrol-5-yl]methyl]phenyl]pyridine?
The InChIKey is GLTHWIQBNHNPQL-XKMRCYARSA-N. The full InChI is InChI=1S/C49H41N3/c1-2-36(38-16-18-39(19-17-38)37-8-4-3-5-9-37)31-47-32-49(52-48(47)30-35-12-14-42(15-13-35)45-10-6-28-50-33-45)44-26-24-41(25-27-44)40-20-22-43(23-21-40)46-11-7-29-51-34-46/h2,4,6-28,31,33-34,51H,1,3,5,29-30,32H2/b36-31+.
What are the key properties of 3-[4-[[4-[(1E)-2-(4-cyclohexa-1,5-dien-1-ylphenyl)buta-1,3-dienyl]-2-[4-[4-(1,2-dihydropyridin-5-yl)phenyl]phenyl]-3H-pyrrol-5-yl]methyl]phenyl]pyridine?
3-[4-[[4-[(1E)-2-(4-cyclohexa-1,5-dien-1-ylphenyl)buta-1,3-dienyl]-2-[4-[4-(1,2-dihydropyridin-5-yl)phenyl]phenyl]-3H-pyrrol-5-yl]methyl]phenyl]pyridine has a molecular weight of 671.89 g/mol, XLogP of 11.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(1E)-2-(4-cyclohexa-1,5-dien-1-ylphenyl)buta-1,3-dienyl]-2-[4-[4-(1,2-dihydropyridin-5-yl)phenyl]phenyl]-3H-pyrrol-5-yl]methyl]phenyl]pyridine is sourced from PubChem (CID 170123981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).