4-[5-(2,6-dipyridin-2-yl-4-pyridinyl)thiophen-2-yl]-N,N-dihexylaniline

C37H42N4S — CID 132522913

IUPAC4-[5-(2,6-dipyridin-2-yl-4-pyridinyl)thiophen-2-yl]-N,N-dihexylaniline
SMILESCCCCCCN(CCCCCC)c1ccc(-c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)s2)cc1
InChIInChI=1S/C37H42N4S/c1-3-5-7-13-25-41(26-14-8-6-4-2)31-19-17-29(18-20-31)36-21-22-37(42-36)30-27-34(32-15-9-11-23-38-32)40-35(28-30)33-16-10-12-24-39-33/h9-12,15-24,27-28H,3-8,13-14,25-26H2,1-2H3
InChIKeyLUBOGILFVNLIRI-UHFFFAOYSA-N
MW574.84 g/mol
LogP10.57
Rot. Bonds15

About 4-[5-(2,6-dipyridin-2-yl-4-pyridinyl)thiophen-2-yl]-N,N-dihexylaniline

4-[5-(2,6-dipyridin-2-yl-4-pyridinyl)thiophen-2-yl]-N,N-dihexylaniline (PubChem CID 132522913) has the molecular formula C37H42N4S and a molecular weight of 574.84 g/mol. Its IUPAC name is 4-[5-(2,6-dipyridin-2-yl-4-pyridinyl)thiophen-2-yl]-N,N-dihexylaniline.

Molecular Properties

Compound Name4-[5-(2,6-dipyridin-2-yl-4-pyridinyl)thiophen-2-yl]-N,N-dihexylaniline
PubChem CID132522913
Molecular FormulaC37H42N4S
Molecular Weight574.84 g/mol
Exact Mass574.31
IUPAC Name4-[5-(2,6-dipyridin-2-yl-4-pyridinyl)thiophen-2-yl]-N,N-dihexylaniline
SMILESCCCCCCN(CCCCCC)c1ccc(-c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)s2)cc1
InChIInChI=1S/C37H42N4S/c1-3-5-7-13-25-41(26-14-8-6-4-2)31-19-17-29(18-20-31)36-21-22-37(42-36)30-27-34(32-15-9-11-23-38-32)40-35(28-30)33-16-10-12-24-39-33/h9-12,15-24,27-28H,3-8,13-14,25-26H2,1-2H3
InChIKeyLUBOGILFVNLIRI-UHFFFAOYSA-N
XLogP10.57
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.84
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibutyl-4-[(1E,3E)-4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-dienyl]aniline
CID 101378722
N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline tetrafluoroborate
CID 87095523
N-butyl-N-phenyl-4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)aniline
CID 102285926
4-(4-dodecoxyphenyl)-2,6-dipyridin-2-ylpyridine
CID 15434011
4-(4-octadecoxyphenyl)-2,6-dipyridin-2-ylpyridine
CID 101424880
N,N-bis(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridin-4-amine
CID 132546422
2,6-dipyridin-2-yl-4-[4-[2,4,5-tris[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dihexoxyphenyl]phenyl]pyridine
CID 102454997
4-[4-[7-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9,9-diheptylfluoren-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 89022451
4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,5-dihexadecoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 177491486
4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine
CID 58321391
N,N-diheptyl-4-methylaniline
CID 20558578
4-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,6-dipyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)phosphonic acid;ruthenium
CID 59841640

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-dipyridin-2-yl-4-pyridinyl)thiophen-2-yl]-N,N-dihexylaniline?
The IUPAC name of 4-[5-(2,6-dipyridin-2-yl-4-pyridinyl)thiophen-2-yl]-N,N-dihexylaniline (CID 132522913) is 4-[5-(2,6-dipyridin-2-yl-4-pyridinyl)thiophen-2-yl]-N,N-dihexylaniline.
What is the SMILES notation for 4-[5-(2,6-dipyridin-2-yl-4-pyridinyl)thiophen-2-yl]-N,N-dihexylaniline?
The canonical SMILES for 4-[5-(2,6-dipyridin-2-yl-4-pyridinyl)thiophen-2-yl]-N,N-dihexylaniline is CCCCCCN(CCCCCC)c1ccc(-c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)s2)cc1.
What is the InChIKey of 4-[5-(2,6-dipyridin-2-yl-4-pyridinyl)thiophen-2-yl]-N,N-dihexylaniline?
The InChIKey is LUBOGILFVNLIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4S/c1-3-5-7-13-25-41(26-14-8-6-4-2)31-19-17-29(18-20-31)36-21-22-37(42-36)30-27-34(32-15-9-11-23-38-32)40-35(28-30)33-16-10-12-24-39-33/h9-12,15-24,27-28H,3-8,13-14,25-26H2,1-2H3.
What are the key properties of 4-[5-(2,6-dipyridin-2-yl-4-pyridinyl)thiophen-2-yl]-N,N-dihexylaniline?
4-[5-(2,6-dipyridin-2-yl-4-pyridinyl)thiophen-2-yl]-N,N-dihexylaniline has a molecular weight of 574.84 g/mol, XLogP of 10.57, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,6-dipyridin-2-yl-4-pyridinyl)thiophen-2-yl]-N,N-dihexylaniline is sourced from PubChem (CID 132522913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).