4-N-(3,3-diphenylpropyl)-2-N-(2-methylcyclohexyl)-6-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine

C37H46N10O3 — CID 23787182

IUPAC4-N-(3,3-diphenylpropyl)-2-N-(2-methylcyclohexyl)-6-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine
SMILESCC1CCCCC1Nc1nc(NCCCCCCNc2ccc([N+](=O)[O-])c3nonc23)nc(NCCC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C37H46N10O3/c1-26-14-10-11-19-30(26)41-37-43-35(39-24-13-3-2-12-23-38-31-20-21-32(47(48)49)34-33(31)45-50-46-34)42-36(44-37)40-25-22-29(27-15-6-4-7-16-27)28-17-8-5-9-18-28/h4-9,15-18,20-21,26,29-30,38H,2-3,10-14,19,22-25H2,1H3,(H3,39,40,41,42,43,44)
InChIKeyCHLJMTQYSMJJGE-UHFFFAOYSA-N
MW678.84 g/mol
LogP8.03
Rot. Bonds18

About 4-N-(3,3-diphenylpropyl)-2-N-(2-methylcyclohexyl)-6-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine

4-N-(3,3-diphenylpropyl)-2-N-(2-methylcyclohexyl)-6-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 23787182) has the molecular formula C37H46N10O3 and a molecular weight of 678.84 g/mol. Its IUPAC name is 4-N-(3,3-diphenylpropyl)-2-N-(2-methylcyclohexyl)-6-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3,3-diphenylpropyl)-2-N-(2-methylcyclohexyl)-6-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID23787182
Molecular FormulaC37H46N10O3
Molecular Weight678.84 g/mol
Exact Mass678.38
IUPAC Name4-N-(3,3-diphenylpropyl)-2-N-(2-methylcyclohexyl)-6-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine
SMILESCC1CCCCC1Nc1nc(NCCCCCCNc2ccc([N+](=O)[O-])c3nonc23)nc(NCCC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C37H46N10O3/c1-26-14-10-11-19-30(26)41-37-43-35(39-24-13-3-2-12-23-38-31-20-21-32(47(48)49)34-33(31)45-50-46-34)42-36(44-37)40-25-22-29(27-15-6-4-7-16-27)28-17-8-5-9-18-28/h4-9,15-18,20-21,26,29-30,38H,2-3,10-14,19,22-25H2,1H3,(H3,39,40,41,42,43,44)
InChIKeyCHLJMTQYSMJJGE-UHFFFAOYSA-N
XLogP8.03
TPSA168.85 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 58.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3,3-diphenylpropyl)-2-N-(2-methylcyclohexyl)-6-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-(3,3-diphenylpropyl)-2-N-(2-methylcyclohexyl)-6-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine (CID 23787182) is 4-N-(3,3-diphenylpropyl)-2-N-(2-methylcyclohexyl)-6-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3,3-diphenylpropyl)-2-N-(2-methylcyclohexyl)-6-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(3,3-diphenylpropyl)-2-N-(2-methylcyclohexyl)-6-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine is CC1CCCCC1Nc1nc(NCCCCCCNc2ccc([N+](=O)[O-])c3nonc23)nc(NCCC(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 4-N-(3,3-diphenylpropyl)-2-N-(2-methylcyclohexyl)-6-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is CHLJMTQYSMJJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N10O3/c1-26-14-10-11-19-30(26)41-37-43-35(39-24-13-3-2-12-23-38-31-20-21-32(47(48)49)34-33(31)45-50-46-34)42-36(44-37)40-25-22-29(27-15-6-4-7-16-27)28-17-8-5-9-18-28/h4-9,15-18,20-21,26,29-30,38H,2-3,10-14,19,22-25H2,1H3,(H3,39,40,41,42,43,44).
What are the key properties of 4-N-(3,3-diphenylpropyl)-2-N-(2-methylcyclohexyl)-6-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine?
4-N-(3,3-diphenylpropyl)-2-N-(2-methylcyclohexyl)-6-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 678.84 g/mol, XLogP of 8.03, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,3-diphenylpropyl)-2-N-(2-methylcyclohexyl)-6-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 23787182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).