4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile

C32H32Cl4N2O2 — CID 135071914

IUPAC4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile
SMILESCCCCCCOc1c(C#N)c(C#N)c(OCCCCCC)c(-c2cc(Cl)cc(Cl)c2)c1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C32H32Cl4N2O2/c1-3-5-7-9-11-39-31-27(19-37)28(20-38)32(40-12-10-8-6-4-2)30(22-15-25(35)18-26(36)16-22)29(31)21-13-23(33)17-24(34)14-21/h13-18H,3-12H2,1-2H3
InChIKeyWHKIYAWUBJJEOK-UHFFFAOYSA-N
MW618.43 g/mol
LogP11.30
Rot. Bonds14

About 4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile

4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile (PubChem CID 135071914) has the molecular formula C32H32Cl4N2O2 and a molecular weight of 618.43 g/mol. Its IUPAC name is 4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile
PubChem CID135071914
Molecular FormulaC32H32Cl4N2O2
Molecular Weight618.43 g/mol
Exact Mass616.12
IUPAC Name4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile
SMILESCCCCCCOc1c(C#N)c(C#N)c(OCCCCCC)c(-c2cc(Cl)cc(Cl)c2)c1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C32H32Cl4N2O2/c1-3-5-7-9-11-39-31-27(19-37)28(20-38)32(40-12-10-8-6-4-2)30(22-15-25(35)18-26(36)16-22)29(31)21-13-23(33)17-24(34)14-21/h13-18H,3-12H2,1-2H3
InChIKeyWHKIYAWUBJJEOK-UHFFFAOYSA-N
XLogP11.30
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.43
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-trichloro-2-octadecoxybenzene
CID 20520413
1,3,5-trichloro-2-tetradecoxybenzene
CID 6429977
3,4,6-trichloro-5-pentoxybenzene-1,2-dicarbonitrile
CID 118496523
(3,5-dichloro-2-octoxyphenyl)methanamine
CID 43515616
3,5-dichloro-2-hexoxyaniline
CID 54853380
2-chloro-6-hexoxybenzonitrile
CID 63513082
2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile
CID 100970420
1-(3,5-dichloro-2-heptoxyphenyl)-N-methylmethanamine
CID 43515702
1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
CID 101373438
1,2,3,4,5-pentachloro-6-octoxybenzene
CID 19820106
2-chloro-4-decoxybenzonitrile
CID 102724082
4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585088

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile (CID 135071914) is 4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile is CCCCCCOc1c(C#N)c(C#N)c(OCCCCCC)c(-c2cc(Cl)cc(Cl)c2)c1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile?
The InChIKey is WHKIYAWUBJJEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl4N2O2/c1-3-5-7-9-11-39-31-27(19-37)28(20-38)32(40-12-10-8-6-4-2)30(22-15-25(35)18-26(36)16-22)29(31)21-13-23(33)17-24(34)14-21/h13-18H,3-12H2,1-2H3.
What are the key properties of 4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile?
4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile has a molecular weight of 618.43 g/mol, XLogP of 11.30, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 135071914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).