2-N-[2-[[2-[[4-amino-6-(3-aminophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-aminophenyl)-1,3,5-triazine-2,4-diamine

C30H26N12S2 — CID 155144415

About 2-N-[2-[[2-[[4-amino-6-(3-aminophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-aminophenyl)-1,3,5-triazine-2,4-diamine

2-N-[2-[[2-[[4-amino-6-(3-aminophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-aminophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 155144415) has the molecular formula C30H26N12S2 and a molecular weight of 618.76 g/mol. Its IUPAC name is 2-N-[2-[[2-[[4-amino-6-(3-aminophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-aminophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-[[2-[[4-amino-6-(3-aminophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-aminophenyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 155144415
• Molecular Formula: C30H26N12S2
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.18
• IUPAC Name: 2-N-[2-[[2-[[4-amino-6-(3-aminophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-aminophenyl)-1,3,5-triazine-2,4-diamine
• SMILES: Nc1cccc(-c2nc(N)nc(Nc3ccccc3SSc3ccccc3Nc3nc(N)nc(-c4cccc(N)c4)n3)n2)c1
• InChI: InChI=1S/C30H26N12S2/c31-19-9-5-7-17(15-19)25-37-27(33)41-29(39-25)35-21-11-1-3-13-23(21)43-44-24-14-4-2-12-22(24)36-30-40-26(38-28(34)42-30)18-8-6-10-20(32)16-18/h1-16H,31-32H2,(H3,33,35,37,39,41)(H3,34,36,38,40,42)
• InChIKey: IFLAOCNAKMYEFS-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 205.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[[2-[[4-amino-6-(3-aminophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-aminophenyl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[2-[[2-[[4-amino-6-(3-aminophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-aminophenyl)-1,3,5-triazine-2,4-diamine (CID 155144415) is 2-N-[2-[[2-[[4-amino-6-(3-aminophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-aminophenyl)-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-[2-[[2-[[4-amino-6-(3-aminophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-aminophenyl)-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-[2-[[2-[[4-amino-6-(3-aminophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-aminophenyl)-1,3,5-triazine-2,4-diamine is Nc1cccc(-c2nc(N)nc(Nc3ccccc3SSc3ccccc3Nc3nc(N)nc(-c4cccc(N)c4)n3)n2)c1.

What is the InChIKey of 2-N-[2-[[2-[[4-amino-6-(3-aminophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-aminophenyl)-1,3,5-triazine-2,4-diamine?

The InChIKey is IFLAOCNAKMYEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N12S2/c31-19-9-5-7-17(15-19)25-37-27(33)41-29(39-25)35-21-11-1-3-13-23(21)43-44-24-14-4-2-12-22(24)36-30-40-26(38-28(34)42-30)18-8-6-10-20(32)16-18/h1-16H,31-32H2,(H3,33,35,37,39,41)(H3,34,36,38,40,42).

What are the key properties of 2-N-[2-[[2-[[4-amino-6-(3-aminophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-aminophenyl)-1,3,5-triazine-2,4-diamine?

2-N-[2-[[2-[[4-amino-6-(3-aminophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-aminophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 618.76 g/mol, XLogP of 6.01, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-[[2-[[4-amino-6-(3-aminophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-aminophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 155144415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).