methyl 1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate

C30H24N2O2 — CID 102218012

IUPACmethyl 1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate
SMILESCOC(=O)C1=CC2C(c3ccccc3)C(c3ccccc3)CC2(c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C30H24N2O2/c1-34-28(33)26-17-25-27(22-13-7-3-8-14-22)24(21-11-5-2-6-12-21)18-30(25,29(26,19-31)20-32)23-15-9-4-10-16-23/h2-17,24-25,27H,18H2,1H3
InChIKeyJUMVUMGHIWJGPL-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.66
Rot. Bonds4

About methyl 1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate

methyl 1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate (PubChem CID 102218012) has the molecular formula C30H24N2O2 and a molecular weight of 444.53 g/mol. Its IUPAC name is methyl 1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate
PubChem CID102218012
Molecular FormulaC30H24N2O2
Molecular Weight444.53 g/mol
Exact Mass444.18
IUPAC Namemethyl 1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate
SMILESCOC(=O)C1=CC2C(c3ccccc3)C(c3ccccc3)CC2(c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C30H24N2O2/c1-34-28(33)26-17-25-27(22-13-7-3-8-14-22)24(21-11-5-2-6-12-21)18-30(25,29(26,19-31)20-32)23-15-9-4-10-16-23/h2-17,24-25,27H,18H2,1H3
InChIKeyJUMVUMGHIWJGPL-UHFFFAOYSA-N
XLogP5.66
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate?
The IUPAC name of methyl 1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate (CID 102218012) is methyl 1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate.
What is the SMILES notation for methyl 1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate?
The canonical SMILES for methyl 1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate is COC(=O)C1=CC2C(c3ccccc3)C(c3ccccc3)CC2(c2ccccc2)C1(C#N)C#N.
What is the InChIKey of methyl 1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate?
The InChIKey is JUMVUMGHIWJGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O2/c1-34-28(33)26-17-25-27(22-13-7-3-8-14-22)24(21-11-5-2-6-12-21)18-30(25,29(26,19-31)20-32)23-15-9-4-10-16-23/h2-17,24-25,27H,18H2,1H3.
What are the key properties of methyl 1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate?
methyl 1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate is sourced from PubChem (CID 102218012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).