2-N,2-N,4-N,4-N,6-N,6-N-hexacyclohexyl-1,3,5-triazine-2,4,6-tricarboxamide

C42H66N6O3 — CID 171722717

IUPAC2-N,2-N,4-N,4-N,6-N,6-N-hexacyclohexyl-1,3,5-triazine-2,4,6-tricarboxamide
SMILESO=C(c1nc(C(=O)N(C2CCCCC2)C2CCCCC2)nc(C(=O)N(C2CCCCC2)C2CCCCC2)n1)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C42H66N6O3/c49-40(46(31-19-7-1-8-20-31)32-21-9-2-10-22-32)37-43-38(41(50)47(33-23-11-3-12-24-33)34-25-13-4-14-26-34)45-39(44-37)42(51)48(35-27-15-5-16-28-35)36-29-17-6-18-30-36/h31-36H,1-30H2
InChIKeyIRBPPGKKBQMBCF-UHFFFAOYSA-N
MW703.03 g/mol
LogP9.19
Rot. Bonds9

About 2-N,2-N,4-N,4-N,6-N,6-N-hexacyclohexyl-1,3,5-triazine-2,4,6-tricarboxamide

2-N,2-N,4-N,4-N,6-N,6-N-hexacyclohexyl-1,3,5-triazine-2,4,6-tricarboxamide (PubChem CID 171722717) has the molecular formula C42H66N6O3 and a molecular weight of 703.03 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N,6-N,6-N-hexacyclohexyl-1,3,5-triazine-2,4,6-tricarboxamide.

Molecular Properties

Compound Name2-N,2-N,4-N,4-N,6-N,6-N-hexacyclohexyl-1,3,5-triazine-2,4,6-tricarboxamide
PubChem CID171722717
Molecular FormulaC42H66N6O3
Molecular Weight703.03 g/mol
Exact Mass702.52
IUPAC Name2-N,2-N,4-N,4-N,6-N,6-N-hexacyclohexyl-1,3,5-triazine-2,4,6-tricarboxamide
SMILESO=C(c1nc(C(=O)N(C2CCCCC2)C2CCCCC2)nc(C(=O)N(C2CCCCC2)C2CCCCC2)n1)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C42H66N6O3/c49-40(46(31-19-7-1-8-20-31)32-21-9-2-10-22-32)37-43-38(41(50)47(33-23-11-3-12-24-33)34-25-13-4-14-26-34)45-39(44-37)42(51)48(35-27-15-5-16-28-35)36-29-17-6-18-30-36/h31-36H,1-30H2
InChIKeyIRBPPGKKBQMBCF-UHFFFAOYSA-N
XLogP9.19
TPSA99.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.03
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-N,2-N,4-N,4-N,6-N,6-N-hexacyclohexyl-1,3,5-triazine-2,4,6-tricarboxamide 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 2-N,2-N,4-N,4-N,6-N,6-N-hexacyclohexyl-1,3,5-triazine-2,4,6-tricarboxamide?
The IUPAC name of 2-N,2-N,4-N,4-N,6-N,6-N-hexacyclohexyl-1,3,5-triazine-2,4,6-tricarboxamide (CID 171722717) is 2-N,2-N,4-N,4-N,6-N,6-N-hexacyclohexyl-1,3,5-triazine-2,4,6-tricarboxamide.
What is the SMILES notation for 2-N,2-N,4-N,4-N,6-N,6-N-hexacyclohexyl-1,3,5-triazine-2,4,6-tricarboxamide?
The canonical SMILES for 2-N,2-N,4-N,4-N,6-N,6-N-hexacyclohexyl-1,3,5-triazine-2,4,6-tricarboxamide is O=C(c1nc(C(=O)N(C2CCCCC2)C2CCCCC2)nc(C(=O)N(C2CCCCC2)C2CCCCC2)n1)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-N,2-N,4-N,4-N,6-N,6-N-hexacyclohexyl-1,3,5-triazine-2,4,6-tricarboxamide?
The InChIKey is IRBPPGKKBQMBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N6O3/c49-40(46(31-19-7-1-8-20-31)32-21-9-2-10-22-32)37-43-38(41(50)47(33-23-11-3-12-24-33)34-25-13-4-14-26-34)45-39(44-37)42(51)48(35-27-15-5-16-28-35)36-29-17-6-18-30-36/h31-36H,1-30H2.
What are the key properties of 2-N,2-N,4-N,4-N,6-N,6-N-hexacyclohexyl-1,3,5-triazine-2,4,6-tricarboxamide?
2-N,2-N,4-N,4-N,6-N,6-N-hexacyclohexyl-1,3,5-triazine-2,4,6-tricarboxamide has a molecular weight of 703.03 g/mol, XLogP of 9.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,4-N,4-N,6-N,6-N-hexacyclohexyl-1,3,5-triazine-2,4,6-tricarboxamide is sourced from PubChem (CID 171722717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).