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

C30H22N12O4S2 — CID 153157083

IUPAC2-N-[2-[[2-[[4-amino-6-(3-nitrophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(Nc2ccccc2SSc2ccccc2Nc2nc(N)nc(-c3cccc([N+](=O)[O-])c3)n2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C30H22N12O4S2/c31-27-35-25(17-7-5-9-19(15-17)41(43)44)37-29(39-27)33-21-11-1-3-13-23(21)47-48-24-14-4-2-12-22(24)34-30-38-26(36-28(32)40-30)18-8-6-10-20(16-18)42(45)46/h1-16H,(H3,31,33,35,37,39)(H3,32,34,36,38,40)
InChIKeyWBPWSEVOTORYKP-UHFFFAOYSA-N
MW678.72 g/mol
LogP6.66
Rot. Bonds11

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

2-N-[2-[[2-[[4-amino-6-(3-nitrophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 153157083) has the molecular formula C30H22N12O4S2 and a molecular weight of 678.72 g/mol. Its IUPAC name is 2-N-[2-[[2-[[4-amino-6-(3-nitrophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-[[2-[[4-amino-6-(3-nitrophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID153157083
Molecular FormulaC30H22N12O4S2
Molecular Weight678.72 g/mol
Exact Mass678.13
IUPAC Name2-N-[2-[[2-[[4-amino-6-(3-nitrophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(Nc2ccccc2SSc2ccccc2Nc2nc(N)nc(-c3cccc([N+](=O)[O-])c3)n2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C30H22N12O4S2/c31-27-35-25(17-7-5-9-19(15-17)41(43)44)37-29(39-27)33-21-11-1-3-13-23(21)47-48-24-14-4-2-12-22(24)34-30-38-26(36-28(32)40-30)18-8-6-10-20(16-18)42(45)46/h1-16H,(H3,31,33,35,37,39)(H3,32,34,36,38,40)
InChIKeyWBPWSEVOTORYKP-UHFFFAOYSA-N
XLogP6.66
TPSA239.72 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.72
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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 2-N-[2-[[2-[[4-amino-6-(3-nitrophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[2-[[2-[[4-amino-6-(3-nitrophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine (CID 153157083) is 2-N-[2-[[2-[[4-amino-6-(3-nitrophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[2-[[2-[[4-amino-6-(3-nitrophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[2-[[2-[[4-amino-6-(3-nitrophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine is Nc1nc(Nc2ccccc2SSc2ccccc2Nc2nc(N)nc(-c3cccc([N+](=O)[O-])c3)n2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-N-[2-[[2-[[4-amino-6-(3-nitrophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is WBPWSEVOTORYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N12O4S2/c31-27-35-25(17-7-5-9-19(15-17)41(43)44)37-29(39-27)33-21-11-1-3-13-23(21)47-48-24-14-4-2-12-22(24)34-30-38-26(36-28(32)40-30)18-8-6-10-20(16-18)42(45)46/h1-16H,(H3,31,33,35,37,39)(H3,32,34,36,38,40).
What are the key properties of 2-N-[2-[[2-[[4-amino-6-(3-nitrophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine?
2-N-[2-[[2-[[4-amino-6-(3-nitrophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 678.72 g/mol, XLogP of 6.66, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[[2-[[4-amino-6-(3-nitrophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 153157083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).