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

C30H22I2N10S2 — CID 155144543

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

2-N-[2-[[2-[[4-amino-6-(4-iodophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 155144543) has the molecular formula C30H22I2N10S2 and a molecular weight of 840.52 g/mol. Its IUPAC name is 2-N-[2-[[2-[[4-amino-6-(4-iodophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-[[2-[[4-amino-6-(4-iodophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 155144543
• Molecular Formula: C30H22I2N10S2
• Molecular Weight: 840.52 g/mol
• Exact Mass: 839.96
• IUPAC Name: 2-N-[2-[[2-[[4-amino-6-(4-iodophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine
• SMILES: Nc1nc(Nc2ccccc2SSc2ccccc2Nc2nc(N)nc(-c3ccc(I)cc3)n2)nc(-c2ccc(I)cc2)n1
• InChI: InChI=1S/C30H22I2N10S2/c31-19-13-9-17(10-14-19)25-37-27(33)41-29(39-25)35-21-5-1-3-7-23(21)43-44-24-8-4-2-6-22(24)36-30-40-26(38-28(34)42-30)18-11-15-20(32)16-12-18/h1-16H,(H3,33,35,37,39,41)(H3,34,36,38,40,42)
• InChIKey: WATYXKYKBORLFM-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 153.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.52
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-N-[2-[[2-[[4-amino-6-(4-iodophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine (CID 155144543) is 2-N-[2-[[2-[[4-amino-6-(4-iodophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine.

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

The canonical SMILES for 2-N-[2-[[2-[[4-amino-6-(4-iodophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine is Nc1nc(Nc2ccccc2SSc2ccccc2Nc2nc(N)nc(-c3ccc(I)cc3)n2)nc(-c2ccc(I)cc2)n1.

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

The InChIKey is WATYXKYKBORLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22I2N10S2/c31-19-13-9-17(10-14-19)25-37-27(33)41-29(39-25)35-21-5-1-3-7-23(21)43-44-24-8-4-2-6-22(24)36-30-40-26(38-28(34)42-30)18-11-15-20(32)16-12-18/h1-16H,(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-(4-iodophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine?

2-N-[2-[[2-[[4-amino-6-(4-iodophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 840.52 g/mol, XLogP of 8.05, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-[[2-[[4-amino-6-(4-iodophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 155144543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).