3-[3-[3-(3-chlorophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]-5,6-didehydropyridine

C34H21ClN2 — CID 90084686

IUPAC3-[3-[3-(3-chlorophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]-5,6-didehydropyridine
SMILESClc1cccc(-c2cc(-c3cccc(-c4cc#cnc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)c1
InChIInChI=1S/C34H21ClN2/c35-34-13-3-10-28(21-34)33-19-31(26-8-1-6-24(16-26)29-11-4-14-36-22-29)18-32(20-33)27-9-2-7-25(17-27)30-12-5-15-37-23-30/h1-4,6-14,16-23H
InChIKeyMDNDBLGNFBPAPD-UHFFFAOYSA-N
MW493.01 g/mol
LogP9.07
Rot. Bonds5

About 3-[3-[3-(3-chlorophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]-5,6-didehydropyridine

3-[3-[3-(3-chlorophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]-5,6-didehydropyridine (PubChem CID 90084686) has the molecular formula C34H21ClN2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 3-[3-[3-(3-chlorophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]-5,6-didehydropyridine.

Molecular Properties

Compound Name3-[3-[3-(3-chlorophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]-5,6-didehydropyridine
PubChem CID90084686
Molecular FormulaC34H21ClN2
Molecular Weight493.01 g/mol
Exact Mass492.14
IUPAC Name3-[3-[3-(3-chlorophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]-5,6-didehydropyridine
SMILESClc1cccc(-c2cc(-c3cccc(-c4cc#cnc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)c1
InChIInChI=1S/C34H21ClN2/c35-34-13-3-10-28(21-34)33-19-31(26-8-1-6-24(16-26)29-11-4-14-36-22-29)18-32(20-33)27-9-2-7-25(17-27)30-12-5-15-37-23-30/h1-4,6-14,16-23H
InChIKeyMDNDBLGNFBPAPD-UHFFFAOYSA-N
XLogP9.07
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.01
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3-chlorophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]-5,6-didehydropyridine?
The IUPAC name of 3-[3-[3-(3-chlorophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]-5,6-didehydropyridine (CID 90084686) is 3-[3-[3-(3-chlorophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]-5,6-didehydropyridine.
What is the SMILES notation for 3-[3-[3-(3-chlorophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]-5,6-didehydropyridine?
The canonical SMILES for 3-[3-[3-(3-chlorophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]-5,6-didehydropyridine is Clc1cccc(-c2cc(-c3cccc(-c4cc#cnc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)c1.
What is the InChIKey of 3-[3-[3-(3-chlorophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]-5,6-didehydropyridine?
The InChIKey is MDNDBLGNFBPAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21ClN2/c35-34-13-3-10-28(21-34)33-19-31(26-8-1-6-24(16-26)29-11-4-14-36-22-29)18-32(20-33)27-9-2-7-25(17-27)30-12-5-15-37-23-30/h1-4,6-14,16-23H.
What are the key properties of 3-[3-[3-(3-chlorophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]-5,6-didehydropyridine?
3-[3-[3-(3-chlorophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]-5,6-didehydropyridine has a molecular weight of 493.01 g/mol, XLogP of 9.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3-chlorophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]-5,6-didehydropyridine is sourced from PubChem (CID 90084686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).