6-N-[5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]pentyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine

C35H36N12 — CID 20775300

IUPAC6-N-[5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]pentyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine
SMILESc1ccc(Nc2nc(NCCCCCNc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C35H36N12/c1-6-16-26(17-7-1)38-32-42-30(43-33(46-32)39-27-18-8-2-9-19-27)36-24-14-5-15-25-37-31-44-34(40-28-20-10-3-11-21-28)47-35(45-31)41-29-22-12-4-13-23-29/h1-4,6-13,16-23H,5,14-15,24-25H2,(H3,36,38,39,42,43,46)(H3,37,40,41,44,45,47)
InChIKeyISLTZMOJMLHUJO-UHFFFAOYSA-N
MW624.76 g/mol
LogP7.73
Rot. Bonds16

About 6-N-[5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]pentyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine

6-N-[5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]pentyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 20775300) has the molecular formula C35H36N12 and a molecular weight of 624.76 g/mol. Its IUPAC name is 6-N-[5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]pentyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-[5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]pentyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID20775300
Molecular FormulaC35H36N12
Molecular Weight624.76 g/mol
Exact Mass624.32
IUPAC Name6-N-[5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]pentyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine
SMILESc1ccc(Nc2nc(NCCCCCNc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C35H36N12/c1-6-16-26(17-7-1)38-32-42-30(43-33(46-32)39-27-18-8-2-9-19-27)36-24-14-5-15-25-37-31-44-34(40-28-20-10-3-11-21-28)47-35(45-31)41-29-22-12-4-13-23-29/h1-4,6-13,16-23H,5,14-15,24-25H2,(H3,36,38,39,42,43,46)(H3,37,40,41,44,45,47)
InChIKeyISLTZMOJMLHUJO-UHFFFAOYSA-N
XLogP7.73
TPSA149.52 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 57.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-N-[5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]pentyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]pentyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-[5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]pentyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine (CID 20775300) is 6-N-[5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]pentyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-[5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]pentyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-[5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]pentyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine is c1ccc(Nc2nc(NCCCCCNc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)nc(Nc3ccccc3)n2)cc1.
What is the InChIKey of 6-N-[5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]pentyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ISLTZMOJMLHUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N12/c1-6-16-26(17-7-1)38-32-42-30(43-33(46-32)39-27-18-8-2-9-19-27)36-24-14-5-15-25-37-31-44-34(40-28-20-10-3-11-21-28)47-35(45-31)41-29-22-12-4-13-23-29/h1-4,6-13,16-23H,5,14-15,24-25H2,(H3,36,38,39,42,43,46)(H3,37,40,41,44,45,47).
What are the key properties of 6-N-[5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]pentyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
6-N-[5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]pentyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 624.76 g/mol, XLogP of 7.73, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]pentyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 20775300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).