4-[2-methyl-2-(trityloxymethyl)butoxy]benzene-1,2-dicarbonitrile

C33H30N2O2 — CID 14885704

IUPAC4-[2-methyl-2-(trityloxymethyl)butoxy]benzene-1,2-dicarbonitrile
SMILESCCC(C)(COc1ccc(C#N)c(C#N)c1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H30N2O2/c1-3-32(2,24-36-31-20-19-26(22-34)27(21-31)23-35)25-37-33(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-21H,3,24-25H2,1-2H3
InChIKeyQRMQKZNZPGJCTQ-UHFFFAOYSA-N
MW486.62 g/mol
LogP7.23
Rot. Bonds10

About 4-[2-methyl-2-(trityloxymethyl)butoxy]benzene-1,2-dicarbonitrile

4-[2-methyl-2-(trityloxymethyl)butoxy]benzene-1,2-dicarbonitrile (PubChem CID 14885704) has the molecular formula C33H30N2O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 4-[2-methyl-2-(trityloxymethyl)butoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[2-methyl-2-(trityloxymethyl)butoxy]benzene-1,2-dicarbonitrile
PubChem CID14885704
Molecular FormulaC33H30N2O2
Molecular Weight486.62 g/mol
Exact Mass486.23
IUPAC Name4-[2-methyl-2-(trityloxymethyl)butoxy]benzene-1,2-dicarbonitrile
SMILESCCC(C)(COc1ccc(C#N)c(C#N)c1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H30N2O2/c1-3-32(2,24-36-31-20-19-26(22-34)27(21-31)23-35)25-37-33(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-21H,3,24-25H2,1-2H3
InChIKeyQRMQKZNZPGJCTQ-UHFFFAOYSA-N
XLogP7.23
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-2-(trityloxymethyl)butoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[2-methyl-2-(trityloxymethyl)butoxy]benzene-1,2-dicarbonitrile (CID 14885704) is 4-[2-methyl-2-(trityloxymethyl)butoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[2-methyl-2-(trityloxymethyl)butoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[2-methyl-2-(trityloxymethyl)butoxy]benzene-1,2-dicarbonitrile is CCC(C)(COc1ccc(C#N)c(C#N)c1)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[2-methyl-2-(trityloxymethyl)butoxy]benzene-1,2-dicarbonitrile?
The InChIKey is QRMQKZNZPGJCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O2/c1-3-32(2,24-36-31-20-19-26(22-34)27(21-31)23-35)25-37-33(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-21H,3,24-25H2,1-2H3.
What are the key properties of 4-[2-methyl-2-(trityloxymethyl)butoxy]benzene-1,2-dicarbonitrile?
4-[2-methyl-2-(trityloxymethyl)butoxy]benzene-1,2-dicarbonitrile has a molecular weight of 486.62 g/mol, XLogP of 7.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-2-(trityloxymethyl)butoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 14885704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).