4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine;4-(4-octoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine;4-(4-phenoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine

C110H105N9O3S2 — CID 161464490

IUPAC4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine;4-(4-octoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine;4-(4-phenoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine
SMILESCCCCCCCCOc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccn3)c2)cc1.CCCCCCCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.CCN(CC)c1ccc(-c2cc(-c3cccs3)nc(-c3cccs3)c2)cc1.c1ccc(Oc2ccc(-c3cc(-c4ccccc4)nc(-c4ccccn4)c3)cc2)cc1
InChIInChI=1S/C30H32N2O.C29H31N3O.C28H20N2O.C23H22N2S2/c1-2-3-4-5-6-12-21-33-27-18-16-24(17-19-27)26-22-29(25-13-8-7-9-14-25)32-30(23-26)28-15-10-11-20-31-28;1-2-3-4-5-6-11-20-33-25-16-14-23(15-17-25)24-21-28(26-12-7-9-18-30-26)32-29(22-24)27-13-8-10-19-31-27;1-3-9-22(10-4-1)27-19-23(20-28(30-27)26-13-7-8-18-29-26)21-14-16-25(17-15-21)31-24-11-5-2-6-12-24;1-3-25(4-2)19-11-9-17(10-12-19)18-15-20(22-7-5-13-26-22)24-21(16-18)23-8-6-14-27-23/h7-11,13-20,22-23H,2-6,12,21H2,1H3;7-10,12-19,21-22H,2-6,11,20H2,1H3;1-20H;5-16H,3-4H2,1-2H3
InChIKeyWCGAHVTYPBOAGR-UHFFFAOYSA-N
MW1665.24 g/mol
LogP30.15
Rot. Bonds33

About 4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine;4-(4-octoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine;4-(4-phenoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine

4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine;4-(4-octoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine;4-(4-phenoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine (PubChem CID 161464490) has the molecular formula C110H105N9O3S2 and a molecular weight of 1665.24 g/mol. Its IUPAC name is 4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine;4-(4-octoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine;4-(4-phenoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine.

Molecular Properties

Compound Name4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine;4-(4-octoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine;4-(4-phenoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine
PubChem CID161464490
Molecular FormulaC110H105N9O3S2
Molecular Weight1665.24 g/mol
Exact Mass1663.78
IUPAC Name4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine;4-(4-octoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine;4-(4-phenoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine
SMILESCCCCCCCCOc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccn3)c2)cc1.CCCCCCCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.CCN(CC)c1ccc(-c2cc(-c3cccs3)nc(-c3cccs3)c2)cc1.c1ccc(Oc2ccc(-c3cc(-c4ccccc4)nc(-c4ccccn4)c3)cc2)cc1
InChIInChI=1S/C30H32N2O.C29H31N3O.C28H20N2O.C23H22N2S2/c1-2-3-4-5-6-12-21-33-27-18-16-24(17-19-27)26-22-29(25-13-8-7-9-14-25)32-30(23-26)28-15-10-11-20-31-28;1-2-3-4-5-6-11-20-33-25-16-14-23(15-17-25)24-21-28(26-12-7-9-18-30-26)32-29(22-24)27-13-8-10-19-31-27;1-3-9-22(10-4-1)27-19-23(20-28(30-27)26-13-7-8-18-29-26)21-14-16-25(17-15-21)31-24-11-5-2-6-12-24;1-3-25(4-2)19-11-9-17(10-12-19)18-15-20(22-7-5-13-26-22)24-21(16-18)23-8-6-14-27-23/h7-11,13-20,22-23H,2-6,12,21H2,1H3;7-10,12-19,21-22H,2-6,11,20H2,1H3;1-20H;5-16H,3-4H2,1-2H3
InChIKeyWCGAHVTYPBOAGR-UHFFFAOYSA-N
XLogP30.15
TPSA134.05 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001665.24
LogP ≤ 530.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine;4-(4-octoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine;4-(4-phenoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine with MolForge

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Related Compounds

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CID 161290455
1,3-Bis[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol
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4-(4-Methoxyphenyl)-2-(3-methylthiophen-2-yl)-6-pyridin-2-ylpyridine
CID 58234812
2-[5-(4-Methoxyphenyl)thiophen-2-yl]-5-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]pyridine
CID 59027662
4-(4-Methoxyphenyl)-2-pyridin-2-yl-6-thiophen-2-ylpyridine
CID 68341911
2-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-6-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-(methylperoxymethyl)-2-pyridinyl]-4-(methylperoxymethyl)pyridine
CID 88968250
4-[5-(2,4-Dihexoxyphenyl)thiophen-2-yl]-2-[4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-pyridinyl]pyridine
CID 90097158
9-[(3Z,5E)-7-methylidene-9-(2-pyridin-2-ylphenyl)-2H-1-benzoxonin-5-yl]-3-[8-(2-pyridin-2-ylphenyl)dibenzothiophen-2-yl]carbazole
CID 117860435
4-(5-Methoxythiophen-2-yl)-2-[4-(5-methoxythiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine
CID 118346887
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CID 129061228
2-[6-[4-(1,2-Diphenylbut-1-enyl)phenoxy]-1-[6-[4-(1,2-diphenylbut-1-enyl)phenoxy]-1-pyridin-2-ylhexyl]sulfanylhexyl]pyridine
CID 140392609
1-[2-[2-[4-[2-(4H-azepin-7-yl)-6-pyridin-2-yl-4-pyridinyl]phenoxy]ethoxy]ethylsulfanyl]-3-[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol
CID 142185728

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine;4-(4-octoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine;4-(4-phenoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine?
The IUPAC name of 4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine;4-(4-octoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine;4-(4-phenoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine (CID 161464490) is 4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine;4-(4-octoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine;4-(4-phenoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine.
What is the SMILES notation for 4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine;4-(4-octoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine;4-(4-phenoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine?
The canonical SMILES for 4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine;4-(4-octoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine;4-(4-phenoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine is CCCCCCCCOc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccn3)c2)cc1.CCCCCCCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.CCN(CC)c1ccc(-c2cc(-c3cccs3)nc(-c3cccs3)c2)cc1.c1ccc(Oc2ccc(-c3cc(-c4ccccc4)nc(-c4ccccn4)c3)cc2)cc1.
What is the InChIKey of 4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine;4-(4-octoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine;4-(4-phenoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine?
The InChIKey is WCGAHVTYPBOAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O.C29H31N3O.C28H20N2O.C23H22N2S2/c1-2-3-4-5-6-12-21-33-27-18-16-24(17-19-27)26-22-29(25-13-8-7-9-14-25)32-30(23-26)28-15-10-11-20-31-28;1-2-3-4-5-6-11-20-33-25-16-14-23(15-17-25)24-21-28(26-12-7-9-18-30-26)32-29(22-24)27-13-8-10-19-31-27;1-3-9-22(10-4-1)27-19-23(20-28(30-27)26-13-7-8-18-29-26)21-14-16-25(17-15-21)31-24-11-5-2-6-12-24;1-3-25(4-2)19-11-9-17(10-12-19)18-15-20(22-7-5-13-26-22)24-21(16-18)23-8-6-14-27-23/h7-11,13-20,22-23H,2-6,12,21H2,1H3;7-10,12-19,21-22H,2-6,11,20H2,1H3;1-20H;5-16H,3-4H2,1-2H3.
What are the key properties of 4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine;4-(4-octoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine;4-(4-phenoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine?
4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine;4-(4-octoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine;4-(4-phenoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine has a molecular weight of 1665.24 g/mol, XLogP of 30.15, 33 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine;4-(4-octoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine;4-(4-phenoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine is sourced from PubChem (CID 161464490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).