N,N-dibutyl-4-(2,6-dipyridin-2-yl-4-pyridinyl)aniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-dihexylaniline

C87H96N12 — CID 158081697

IUPACN,N-dibutyl-4-(2,6-dipyridin-2-yl-4-pyridinyl)aniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-dihexylaniline
SMILESCCCCCCN(CCCCCC)c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.CCCCN(CCCC)c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.CCN(CC)c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C33H40N4.C29H32N4.C25H24N4/c1-3-5-7-13-23-37(24-14-8-6-4-2)29-19-17-27(18-20-29)28-25-32(30-15-9-11-21-34-30)36-33(26-28)31-16-10-12-22-35-31;1-3-5-19-33(20-6-4-2)25-15-13-23(14-16-25)24-21-28(26-11-7-9-17-30-26)32-29(22-24)27-12-8-10-18-31-27;1-3-29(4-2)21-13-11-19(12-14-21)20-17-24(22-9-5-7-15-26-22)28-25(18-20)23-10-6-8-16-27-23/h9-12,15-22,25-26H,3-8,13-14,23-24H2,1-2H3;7-18,21-22H,3-6,19-20H2,1-2H3;5-18H,3-4H2,1-2H3
InChIKeyFNAKTOWFHYKNQZ-UHFFFAOYSA-N
MW1309.81 g/mol
LogP21.84
Rot. Bonds30

About N,N-dibutyl-4-(2,6-dipyridin-2-yl-4-pyridinyl)aniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-dihexylaniline

N,N-dibutyl-4-(2,6-dipyridin-2-yl-4-pyridinyl)aniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-dihexylaniline (PubChem CID 158081697) has the molecular formula C87H96N12 and a molecular weight of 1309.81 g/mol. Its IUPAC name is N,N-dibutyl-4-(2,6-dipyridin-2-yl-4-pyridinyl)aniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-dihexylaniline.

Molecular Properties

Compound NameN,N-dibutyl-4-(2,6-dipyridin-2-yl-4-pyridinyl)aniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-dihexylaniline
PubChem CID158081697
Molecular FormulaC87H96N12
Molecular Weight1309.81 g/mol
Exact Mass1308.79
IUPAC NameN,N-dibutyl-4-(2,6-dipyridin-2-yl-4-pyridinyl)aniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-dihexylaniline
SMILESCCCCCCN(CCCCCC)c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.CCCCN(CCCC)c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.CCN(CC)c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C33H40N4.C29H32N4.C25H24N4/c1-3-5-7-13-23-37(24-14-8-6-4-2)29-19-17-27(18-20-29)28-25-32(30-15-9-11-21-34-30)36-33(26-28)31-16-10-12-22-35-31;1-3-5-19-33(20-6-4-2)25-15-13-23(14-16-25)24-21-28(26-11-7-9-17-30-26)32-29(22-24)27-12-8-10-18-31-27;1-3-29(4-2)21-13-11-19(12-14-21)20-17-24(22-9-5-7-15-26-22)28-25(18-20)23-10-6-8-16-27-23/h9-12,15-22,25-26H,3-8,13-14,23-24H2,1-2H3;7-18,21-22H,3-6,19-20H2,1-2H3;5-18H,3-4H2,1-2H3
InChIKeyFNAKTOWFHYKNQZ-UHFFFAOYSA-N
XLogP21.84
TPSA125.73 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.81
LogP ≤ 521.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N,N-dibutyl-4-(2,6-dipyridin-2-yl-4-pyridinyl)aniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-dihexylaniline with MolForge

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Related Compounds

4,4'-Diphenyl-2,2'-bipyridine
CID 80259
tetrakis(N-methyl-4-pyridiniumyl)porphine manganese(III) complex
CID 5486195
4'-(4-Pyridyl)-2,2':6',2''-terpyridine
CID 11438308
2,6-Bis(2-pyridyl)-4-phenylpyridine
CID 4407216
2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
4-Piperidin-1-yl-1-[[4-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide
CID 54582591
2,2':4',2''-Terpyridine, 6'-(2-pyridinyl)-
CID 9972674
Qiemztyffiserp-uhfffaoysa-
CID 10508981
Nemertelline
CID 3042423
4'-(4-Methylphenyl)-2,2'-6',2''-terpyridine
CID 146114
1~4~,2~4~,3~4~-Tri-tert-butyl-1~2~,2~2~:2~6~,3~2~-terpyridine
CID 4229824
Tris[2,2'-bipyridine]ruthenium dichloride
CID 84353

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-(2,6-dipyridin-2-yl-4-pyridinyl)aniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-dihexylaniline?
The IUPAC name of N,N-dibutyl-4-(2,6-dipyridin-2-yl-4-pyridinyl)aniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-dihexylaniline (CID 158081697) is N,N-dibutyl-4-(2,6-dipyridin-2-yl-4-pyridinyl)aniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-dihexylaniline.
What is the SMILES notation for N,N-dibutyl-4-(2,6-dipyridin-2-yl-4-pyridinyl)aniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-dihexylaniline?
The canonical SMILES for N,N-dibutyl-4-(2,6-dipyridin-2-yl-4-pyridinyl)aniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-dihexylaniline is CCCCCCN(CCCCCC)c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.CCCCN(CCCC)c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.CCN(CC)c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.
What is the InChIKey of N,N-dibutyl-4-(2,6-dipyridin-2-yl-4-pyridinyl)aniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-dihexylaniline?
The InChIKey is FNAKTOWFHYKNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4.C29H32N4.C25H24N4/c1-3-5-7-13-23-37(24-14-8-6-4-2)29-19-17-27(18-20-29)28-25-32(30-15-9-11-21-34-30)36-33(26-28)31-16-10-12-22-35-31;1-3-5-19-33(20-6-4-2)25-15-13-23(14-16-25)24-21-28(26-11-7-9-17-30-26)32-29(22-24)27-12-8-10-18-31-27;1-3-29(4-2)21-13-11-19(12-14-21)20-17-24(22-9-5-7-15-26-22)28-25(18-20)23-10-6-8-16-27-23/h9-12,15-22,25-26H,3-8,13-14,23-24H2,1-2H3;7-18,21-22H,3-6,19-20H2,1-2H3;5-18H,3-4H2,1-2H3.
What are the key properties of N,N-dibutyl-4-(2,6-dipyridin-2-yl-4-pyridinyl)aniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-dihexylaniline?
N,N-dibutyl-4-(2,6-dipyridin-2-yl-4-pyridinyl)aniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-dihexylaniline has a molecular weight of 1309.81 g/mol, XLogP of 21.84, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-(2,6-dipyridin-2-yl-4-pyridinyl)aniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-dihexylaniline is sourced from PubChem (CID 158081697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).