2-N-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine

C30H26N8O4 — CID 2848637

IUPAC2-N-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
SMILESCOc1cc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C30H26N8O4/c1-41-27-18-21(16-17-26(27)42-20-22-10-8-9-15-25(22)38(39)40)19-31-37-30-35-28(32-23-11-4-2-5-12-23)34-29(36-30)33-24-13-6-3-7-14-24/h2-19H,20H2,1H3,(H3,32,33,34,35,36,37)
InChIKeyOAHXGKFFZFLLDP-UHFFFAOYSA-N
MW562.59 g/mol
LogP6.30
Rot. Bonds12

About 2-N-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine

2-N-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 2848637) has the molecular formula C30H26N8O4 and a molecular weight of 562.59 g/mol. Its IUPAC name is 2-N-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID2848637
Molecular FormulaC30H26N8O4
Molecular Weight562.59 g/mol
Exact Mass562.21
IUPAC Name2-N-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
SMILESCOc1cc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C30H26N8O4/c1-41-27-18-21(16-17-26(27)42-20-22-10-8-9-15-25(22)38(39)40)19-31-37-30-35-28(32-23-11-4-2-5-12-23)34-29(36-30)33-24-13-6-3-7-14-24/h2-19H,20H2,1H3,(H3,32,33,34,35,36,37)
InChIKeyOAHXGKFFZFLLDP-UHFFFAOYSA-N
XLogP6.30
TPSA148.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine (CID 2848637) is 2-N-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is COc1cc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-N-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is OAHXGKFFZFLLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N8O4/c1-41-27-18-21(16-17-26(27)42-20-22-10-8-9-15-25(22)38(39)40)19-31-37-30-35-28(32-23-11-4-2-5-12-23)34-29(36-30)33-24-13-6-3-7-14-24/h2-19H,20H2,1H3,(H3,32,33,34,35,36,37).
What are the key properties of 2-N-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
2-N-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 562.59 g/mol, XLogP of 6.30, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 2848637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).