3,4,5,6-tetrakis(1-adamantylmethoxy)benzene-1,2-dicarbonitrile

C52H68N2O4 — CID 102574649

IUPAC3,4,5,6-tetrakis(1-adamantylmethoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(OCC23CC4CC(CC(C4)C2)C3)c(OCC23CC4CC(CC(C4)C2)C3)c(OCC23CC4CC(CC(C4)C2)C3)c1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C52H68N2O4/c53-25-43-44(26-54)46(56-28-50-16-34-4-35(17-50)6-36(5-34)18-50)48(58-30-52-22-40-10-41(23-52)12-42(11-40)24-52)47(57-29-51-19-37-7-38(20-51)9-39(8-37)21-51)45(43)55-27-49-13-31-1-32(14-49)3-33(2-31)15-49/h31-42H,1-24,27-30H2
InChIKeyUAZVQRWPDZNYKS-UHFFFAOYSA-N
MW785.13 g/mol
LogP11.81
Rot. Bonds12

About 3,4,5,6-tetrakis(1-adamantylmethoxy)benzene-1,2-dicarbonitrile

3,4,5,6-tetrakis(1-adamantylmethoxy)benzene-1,2-dicarbonitrile (PubChem CID 102574649) has the molecular formula C52H68N2O4 and a molecular weight of 785.13 g/mol. Its IUPAC name is 3,4,5,6-tetrakis(1-adamantylmethoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4,5,6-tetrakis(1-adamantylmethoxy)benzene-1,2-dicarbonitrile
PubChem CID102574649
Molecular FormulaC52H68N2O4
Molecular Weight785.13 g/mol
Exact Mass784.52
IUPAC Name3,4,5,6-tetrakis(1-adamantylmethoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(OCC23CC4CC(CC(C4)C2)C3)c(OCC23CC4CC(CC(C4)C2)C3)c(OCC23CC4CC(CC(C4)C2)C3)c1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C52H68N2O4/c53-25-43-44(26-54)46(56-28-50-16-34-4-35(17-50)6-36(5-34)18-50)48(58-30-52-22-40-10-41(23-52)12-42(11-40)24-52)47(57-29-51-19-37-7-38(20-51)9-39(8-37)21-51)45(43)55-27-49-13-31-1-32(14-49)3-33(2-31)15-49/h31-42H,1-24,27-30H2
InChIKeyUAZVQRWPDZNYKS-UHFFFAOYSA-N
XLogP11.81
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.13
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrakis(1-adamantylmethoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 3,4,5,6-tetrakis(1-adamantylmethoxy)benzene-1,2-dicarbonitrile (CID 102574649) is 3,4,5,6-tetrakis(1-adamantylmethoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4,5,6-tetrakis(1-adamantylmethoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4,5,6-tetrakis(1-adamantylmethoxy)benzene-1,2-dicarbonitrile is N#Cc1c(C#N)c(OCC23CC4CC(CC(C4)C2)C3)c(OCC23CC4CC(CC(C4)C2)C3)c(OCC23CC4CC(CC(C4)C2)C3)c1OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3,4,5,6-tetrakis(1-adamantylmethoxy)benzene-1,2-dicarbonitrile?
The InChIKey is UAZVQRWPDZNYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H68N2O4/c53-25-43-44(26-54)46(56-28-50-16-34-4-35(17-50)6-36(5-34)18-50)48(58-30-52-22-40-10-41(23-52)12-42(11-40)24-52)47(57-29-51-19-37-7-38(20-51)9-39(8-37)21-51)45(43)55-27-49-13-31-1-32(14-49)3-33(2-31)15-49/h31-42H,1-24,27-30H2.
What are the key properties of 3,4,5,6-tetrakis(1-adamantylmethoxy)benzene-1,2-dicarbonitrile?
3,4,5,6-tetrakis(1-adamantylmethoxy)benzene-1,2-dicarbonitrile has a molecular weight of 785.13 g/mol, XLogP of 11.81, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrakis(1-adamantylmethoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 102574649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).