2-N,4-N,6-N-tris[4-(5-methylhexan-2-ylamino)phenyl]-1,3,5-triazine-2,4,6-triamine

C42H63N9 — CID 10985333

IUPAC2-N,4-N,6-N-tris[4-(5-methylhexan-2-ylamino)phenyl]-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)CCC(C)Nc1ccc(Nc2nc(Nc3ccc(NC(C)CCC(C)C)cc3)nc(Nc3ccc(NC(C)CCC(C)C)cc3)n2)cc1
InChIInChI=1S/C42H63N9/c1-28(2)10-13-31(7)43-34-16-22-37(23-17-34)46-40-49-41(47-38-24-18-35(19-25-38)44-32(8)14-11-29(3)4)51-42(50-40)48-39-26-20-36(21-27-39)45-33(9)15-12-30(5)6/h16-33,43-45H,10-15H2,1-9H3,(H3,46,47,48,49,50,51)
InChIKeyBONQQGMOTXODRC-UHFFFAOYSA-N
MW694.03 g/mol
LogP11.81
Rot. Bonds21

About 2-N,4-N,6-N-tris[4-(5-methylhexan-2-ylamino)phenyl]-1,3,5-triazine-2,4,6-triamine

2-N,4-N,6-N-tris[4-(5-methylhexan-2-ylamino)phenyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 10985333) has the molecular formula C42H63N9 and a molecular weight of 694.03 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris[4-(5-methylhexan-2-ylamino)phenyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N,6-N-tris[4-(5-methylhexan-2-ylamino)phenyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID10985333
Molecular FormulaC42H63N9
Molecular Weight694.03 g/mol
Exact Mass693.52
IUPAC Name2-N,4-N,6-N-tris[4-(5-methylhexan-2-ylamino)phenyl]-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)CCC(C)Nc1ccc(Nc2nc(Nc3ccc(NC(C)CCC(C)C)cc3)nc(Nc3ccc(NC(C)CCC(C)C)cc3)n2)cc1
InChIInChI=1S/C42H63N9/c1-28(2)10-13-31(7)43-34-16-22-37(23-17-34)46-40-49-41(47-38-24-18-35(19-25-38)44-32(8)14-11-29(3)4)51-42(50-40)48-39-26-20-36(21-27-39)45-33(9)15-12-30(5)6/h16-33,43-45H,10-15H2,1-9H3,(H3,46,47,48,49,50,51)
InChIKeyBONQQGMOTXODRC-UHFFFAOYSA-N
XLogP11.81
TPSA110.85 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.03
LogP ≤ 511.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-N,4-N,6-N-tris[4-(5-methylhexan-2-ylamino)phenyl]-1,3,5-triazine-2,4,6-triamine 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,4-N,6-N-tris[4-(5-methylhexan-2-ylamino)phenyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N,6-N-tris[4-(5-methylhexan-2-ylamino)phenyl]-1,3,5-triazine-2,4,6-triamine (CID 10985333) is 2-N,4-N,6-N-tris[4-(5-methylhexan-2-ylamino)phenyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N,6-N-tris[4-(5-methylhexan-2-ylamino)phenyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N,6-N-tris[4-(5-methylhexan-2-ylamino)phenyl]-1,3,5-triazine-2,4,6-triamine is CC(C)CCC(C)Nc1ccc(Nc2nc(Nc3ccc(NC(C)CCC(C)C)cc3)nc(Nc3ccc(NC(C)CCC(C)C)cc3)n2)cc1.
What is the InChIKey of 2-N,4-N,6-N-tris[4-(5-methylhexan-2-ylamino)phenyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is BONQQGMOTXODRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63N9/c1-28(2)10-13-31(7)43-34-16-22-37(23-17-34)46-40-49-41(47-38-24-18-35(19-25-38)44-32(8)14-11-29(3)4)51-42(50-40)48-39-26-20-36(21-27-39)45-33(9)15-12-30(5)6/h16-33,43-45H,10-15H2,1-9H3,(H3,46,47,48,49,50,51).
What are the key properties of 2-N,4-N,6-N-tris[4-(5-methylhexan-2-ylamino)phenyl]-1,3,5-triazine-2,4,6-triamine?
2-N,4-N,6-N-tris[4-(5-methylhexan-2-ylamino)phenyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 694.03 g/mol, XLogP of 11.81, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-tris[4-(5-methylhexan-2-ylamino)phenyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 10985333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).