4-(2-dodecan-4-yloxyphenyl)-2,6-bis(3-nitrophenyl)pyridine

C35H39N3O5 — CID 141380702

IUPAC4-(2-dodecan-4-yloxyphenyl)-2,6-bis(3-nitrophenyl)pyridine
SMILESCCCCCCCCC(CCC)Oc1ccccc1-c1cc(-c2cccc([N+](=O)[O-])c2)nc(-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C35H39N3O5/c1-3-5-6-7-8-9-19-31(14-4-2)43-35-21-11-10-20-32(35)28-24-33(26-15-12-17-29(22-26)37(39)40)36-34(25-28)27-16-13-18-30(23-27)38(41)42/h10-13,15-18,20-25,31H,3-9,14,19H2,1-2H3
InChIKeyRNXHPMXHBZBHOR-UHFFFAOYSA-N
MW581.71 g/mol
LogP10.20
Rot. Bonds16

About 4-(2-dodecan-4-yloxyphenyl)-2,6-bis(3-nitrophenyl)pyridine

4-(2-dodecan-4-yloxyphenyl)-2,6-bis(3-nitrophenyl)pyridine (PubChem CID 141380702) has the molecular formula C35H39N3O5 and a molecular weight of 581.71 g/mol. Its IUPAC name is 4-(2-dodecan-4-yloxyphenyl)-2,6-bis(3-nitrophenyl)pyridine.

Molecular Properties

Compound Name4-(2-dodecan-4-yloxyphenyl)-2,6-bis(3-nitrophenyl)pyridine
PubChem CID141380702
Molecular FormulaC35H39N3O5
Molecular Weight581.71 g/mol
Exact Mass581.29
IUPAC Name4-(2-dodecan-4-yloxyphenyl)-2,6-bis(3-nitrophenyl)pyridine
SMILESCCCCCCCCC(CCC)Oc1ccccc1-c1cc(-c2cccc([N+](=O)[O-])c2)nc(-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C35H39N3O5/c1-3-5-6-7-8-9-19-31(14-4-2)43-35-21-11-10-20-32(35)28-24-33(26-15-12-17-29(22-26)37(39)40)36-34(25-28)27-16-13-18-30(23-27)38(41)42/h10-13,15-18,20-25,31H,3-9,14,19H2,1-2H3
InChIKeyRNXHPMXHBZBHOR-UHFFFAOYSA-N
XLogP10.20
TPSA108.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-nitrophenyl)phenoxy]propanenitrile
CID 11391514
(2S)-2-[2-(3-nitrophenyl)phenoxy]propanenitrile
CID 129382605
ethyl 2-(3-nitrophenoxy)tetradecanoate
CID 14122414
2-[(1S)-1-[2-(3-nitrophenyl)phenoxy]ethyl]-4,5-dihydro-1H-imidazole;oxalic acid
CID 16757183
1-[(2S)-octan-2-yl]oxy-2-phenylbenzene
CID 122219918
N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110339479
3-methoxy-2-(3-nitrophenyl)-6-phenylpyridine
CID 11077630
3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]hexan-1-ol
CID 139735231
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
[2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol
CID 82453456
1-nitro-3-octoxybenzene
CID 3442932

Frequently Asked Questions

What is the IUPAC name of 4-(2-dodecan-4-yloxyphenyl)-2,6-bis(3-nitrophenyl)pyridine?
The IUPAC name of 4-(2-dodecan-4-yloxyphenyl)-2,6-bis(3-nitrophenyl)pyridine (CID 141380702) is 4-(2-dodecan-4-yloxyphenyl)-2,6-bis(3-nitrophenyl)pyridine.
What is the SMILES notation for 4-(2-dodecan-4-yloxyphenyl)-2,6-bis(3-nitrophenyl)pyridine?
The canonical SMILES for 4-(2-dodecan-4-yloxyphenyl)-2,6-bis(3-nitrophenyl)pyridine is CCCCCCCCC(CCC)Oc1ccccc1-c1cc(-c2cccc([N+](=O)[O-])c2)nc(-c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-(2-dodecan-4-yloxyphenyl)-2,6-bis(3-nitrophenyl)pyridine?
The InChIKey is RNXHPMXHBZBHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O5/c1-3-5-6-7-8-9-19-31(14-4-2)43-35-21-11-10-20-32(35)28-24-33(26-15-12-17-29(22-26)37(39)40)36-34(25-28)27-16-13-18-30(23-27)38(41)42/h10-13,15-18,20-25,31H,3-9,14,19H2,1-2H3.
What are the key properties of 4-(2-dodecan-4-yloxyphenyl)-2,6-bis(3-nitrophenyl)pyridine?
4-(2-dodecan-4-yloxyphenyl)-2,6-bis(3-nitrophenyl)pyridine has a molecular weight of 581.71 g/mol, XLogP of 10.20, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-dodecan-4-yloxyphenyl)-2,6-bis(3-nitrophenyl)pyridine is sourced from PubChem (CID 141380702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).