1-[4-[[4-(1-adamantyl)phenyl]-diazomethyl]phenyl]adamantane

C33H38N2 — CID 137408787

IUPAC1-[4-[[4-(1-adamantyl)phenyl]-diazomethyl]phenyl]adamantane
SMILES[N-]=[N+]=C(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C33H38N2/c34-35-31(27-1-5-29(6-2-27)32-15-21-9-22(16-32)11-23(10-21)17-32)28-3-7-30(8-4-28)33-18-24-12-25(19-33)14-26(13-24)20-33/h1-8,21-26H,9-20H2
InChIKeyCBDRKZOPFKUETK-UHFFFAOYSA-N
MW462.68 g/mol
LogP7.69
Rot. Bonds4

About 1-[4-[[4-(1-adamantyl)phenyl]-diazomethyl]phenyl]adamantane

1-[4-[[4-(1-adamantyl)phenyl]-diazomethyl]phenyl]adamantane (PubChem CID 137408787) has the molecular formula C33H38N2 and a molecular weight of 462.68 g/mol. Its IUPAC name is 1-[4-[[4-(1-adamantyl)phenyl]-diazomethyl]phenyl]adamantane.

Molecular Properties

Compound Name1-[4-[[4-(1-adamantyl)phenyl]-diazomethyl]phenyl]adamantane
PubChem CID137408787
Molecular FormulaC33H38N2
Molecular Weight462.68 g/mol
Exact Mass462.30
IUPAC Name1-[4-[[4-(1-adamantyl)phenyl]-diazomethyl]phenyl]adamantane
SMILES[N-]=[N+]=C(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C33H38N2/c34-35-31(27-1-5-29(6-2-27)32-15-21-9-22(16-32)11-23(10-21)17-32)28-3-7-30(8-4-28)33-18-24-12-25(19-33)14-26(13-24)20-33/h1-8,21-26H,9-20H2
InChIKeyCBDRKZOPFKUETK-UHFFFAOYSA-N
XLogP7.69
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-[4-[[4-(1-adamantyl)phenyl]-diazomethyl]phenyl]adamantane 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 1-[4-[[4-(1-adamantyl)phenyl]-diazomethyl]phenyl]adamantane?
The IUPAC name of 1-[4-[[4-(1-adamantyl)phenyl]-diazomethyl]phenyl]adamantane (CID 137408787) is 1-[4-[[4-(1-adamantyl)phenyl]-diazomethyl]phenyl]adamantane.
What is the SMILES notation for 1-[4-[[4-(1-adamantyl)phenyl]-diazomethyl]phenyl]adamantane?
The canonical SMILES for 1-[4-[[4-(1-adamantyl)phenyl]-diazomethyl]phenyl]adamantane is [N-]=[N+]=C(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[4-[[4-(1-adamantyl)phenyl]-diazomethyl]phenyl]adamantane?
The InChIKey is CBDRKZOPFKUETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2/c34-35-31(27-1-5-29(6-2-27)32-15-21-9-22(16-32)11-23(10-21)17-32)28-3-7-30(8-4-28)33-18-24-12-25(19-33)14-26(13-24)20-33/h1-8,21-26H,9-20H2.
What are the key properties of 1-[4-[[4-(1-adamantyl)phenyl]-diazomethyl]phenyl]adamantane?
1-[4-[[4-(1-adamantyl)phenyl]-diazomethyl]phenyl]adamantane has a molecular weight of 462.68 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(1-adamantyl)phenyl]-diazomethyl]phenyl]adamantane is sourced from PubChem (CID 137408787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).