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

C30H22Br2N10S2 — CID 155144435

IUPAC2-N-[2-[[2-[[4-amino-6-(3-bromophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(Nc2ccccc2SSc2ccccc2Nc2nc(N)nc(-c3cccc(Br)c3)n2)nc(-c2cccc(Br)c2)n1
InChIInChI=1S/C30H22Br2N10S2/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,(H3,33,35,37,39,41)(H3,34,36,38,40,42)
InChIKeyXEHFZNVQYNPLQX-UHFFFAOYSA-N
MW746.52 g/mol
LogP8.37
Rot. Bonds9

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

2-N-[2-[[2-[[4-amino-6-(3-bromophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 155144435) has the molecular formula C30H22Br2N10S2 and a molecular weight of 746.52 g/mol. Its IUPAC name is 2-N-[2-[[2-[[4-amino-6-(3-bromophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-[[2-[[4-amino-6-(3-bromophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID155144435
Molecular FormulaC30H22Br2N10S2
Molecular Weight746.52 g/mol
Exact Mass743.98
IUPAC Name2-N-[2-[[2-[[4-amino-6-(3-bromophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(Nc2ccccc2SSc2ccccc2Nc2nc(N)nc(-c3cccc(Br)c3)n2)nc(-c2cccc(Br)c2)n1
InChIInChI=1S/C30H22Br2N10S2/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,(H3,33,35,37,39,41)(H3,34,36,38,40,42)
InChIKeyXEHFZNVQYNPLQX-UHFFFAOYSA-N
XLogP8.37
TPSA153.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.52
LogP ≤ 58.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[[2-[[4-amino-6-(3-bromophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[2-[[2-[[4-amino-6-(3-bromophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine (CID 155144435) is 2-N-[2-[[2-[[4-amino-6-(3-bromophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[2-[[2-[[4-amino-6-(3-bromophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[2-[[2-[[4-amino-6-(3-bromophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine is Nc1nc(Nc2ccccc2SSc2ccccc2Nc2nc(N)nc(-c3cccc(Br)c3)n2)nc(-c2cccc(Br)c2)n1.
What is the InChIKey of 2-N-[2-[[2-[[4-amino-6-(3-bromophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is XEHFZNVQYNPLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Br2N10S2/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,(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-bromophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine?
2-N-[2-[[2-[[4-amino-6-(3-bromophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 746.52 g/mol, XLogP of 8.37, 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-(3-bromophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-bromophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 155144435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).