3,6-dihexoxy-4,5-dipyridin-3-yloxybenzene-1,2-dicarbonitrile

C30H34N4O4 — CID 150582810

IUPAC3,6-dihexoxy-4,5-dipyridin-3-yloxybenzene-1,2-dicarbonitrile
SMILESCCCCCCOc1c(C#N)c(C#N)c(OCCCCCC)c(Oc2cccnc2)c1Oc1cccnc1
InChIInChI=1S/C30H34N4O4/c1-3-5-7-9-17-35-27-25(19-31)26(20-32)28(36-18-10-8-6-4-2)30(38-24-14-12-16-34-22-24)29(27)37-23-13-11-15-33-21-23/h11-16,21-22H,3-10,17-18H2,1-2H3
InChIKeyIOESWTDQZZGQSI-UHFFFAOYSA-N
MW514.63 g/mol
LogP7.72
Rot. Bonds16

About 3,6-dihexoxy-4,5-dipyridin-3-yloxybenzene-1,2-dicarbonitrile

3,6-dihexoxy-4,5-dipyridin-3-yloxybenzene-1,2-dicarbonitrile (PubChem CID 150582810) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 3,6-dihexoxy-4,5-dipyridin-3-yloxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-dihexoxy-4,5-dipyridin-3-yloxybenzene-1,2-dicarbonitrile
PubChem CID150582810
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name3,6-dihexoxy-4,5-dipyridin-3-yloxybenzene-1,2-dicarbonitrile
SMILESCCCCCCOc1c(C#N)c(C#N)c(OCCCCCC)c(Oc2cccnc2)c1Oc1cccnc1
InChIInChI=1S/C30H34N4O4/c1-3-5-7-9-17-35-27-25(19-31)26(20-32)28(36-18-10-8-6-4-2)30(38-24-14-12-16-34-22-24)29(27)37-23-13-11-15-33-21-23/h11-16,21-22H,3-10,17-18H2,1-2H3
InChIKeyIOESWTDQZZGQSI-UHFFFAOYSA-N
XLogP7.72
TPSA110.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-octadecoxypyridine
CID 175800212
3-(4-octoxyphenyl)pyridine
CID 90176946
1,4-dibutoxyanthracene-2,3-dicarbonitrile
CID 118040405
2-hexoxypyridine-3-carbonitrile
CID 29001326
5,6-diethyl-3-pyridin-3-yloxypyridazine-4-carbonitrile
CID 75539617
1,5-dihexoxynaphthalene-2,6-dicarbonitrile
CID 10667387
4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile
CID 135071914
2-hexoxynaphthalene-1-carbonitrile
CID 22685453
4-decoxybenzonitrile
CID 19021371
3,4,6-trichloro-5-pentoxybenzene-1,2-dicarbonitrile
CID 118496523
3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile
CID 177497753
pentoxybenzene;undecane
CID 174778179

Frequently Asked Questions

What is the IUPAC name of 3,6-dihexoxy-4,5-dipyridin-3-yloxybenzene-1,2-dicarbonitrile?
The IUPAC name of 3,6-dihexoxy-4,5-dipyridin-3-yloxybenzene-1,2-dicarbonitrile (CID 150582810) is 3,6-dihexoxy-4,5-dipyridin-3-yloxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-dihexoxy-4,5-dipyridin-3-yloxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-dihexoxy-4,5-dipyridin-3-yloxybenzene-1,2-dicarbonitrile is CCCCCCOc1c(C#N)c(C#N)c(OCCCCCC)c(Oc2cccnc2)c1Oc1cccnc1.
What is the InChIKey of 3,6-dihexoxy-4,5-dipyridin-3-yloxybenzene-1,2-dicarbonitrile?
The InChIKey is IOESWTDQZZGQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-3-5-7-9-17-35-27-25(19-31)26(20-32)28(36-18-10-8-6-4-2)30(38-24-14-12-16-34-22-24)29(27)37-23-13-11-15-33-21-23/h11-16,21-22H,3-10,17-18H2,1-2H3.
What are the key properties of 3,6-dihexoxy-4,5-dipyridin-3-yloxybenzene-1,2-dicarbonitrile?
3,6-dihexoxy-4,5-dipyridin-3-yloxybenzene-1,2-dicarbonitrile has a molecular weight of 514.63 g/mol, XLogP of 7.72, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihexoxy-4,5-dipyridin-3-yloxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 150582810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).