2-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine

C26H19Cl2N7O — CID 3109705

IUPAC2-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
SMILESClc1ccc(-c2ccc(C=NNc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)cc1Cl
InChIInChI=1S/C26H19Cl2N7O/c27-21-13-11-17(15-22(21)28)23-14-12-20(36-23)16-29-35-26-33-24(30-18-7-3-1-4-8-18)32-25(34-26)31-19-9-5-2-6-10-19/h1-16H,(H3,30,31,32,33,34,35)
InChIKeyLWNRIOWTNWCTPW-UHFFFAOYSA-N
MW516.39 g/mol
LogP7.37
Rot. Bonds8

About 2-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine

2-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 3109705) has the molecular formula C26H19Cl2N7O and a molecular weight of 516.39 g/mol. Its IUPAC name is 2-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID3109705
Molecular FormulaC26H19Cl2N7O
Molecular Weight516.39 g/mol
Exact Mass515.10
IUPAC Name2-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
SMILESClc1ccc(-c2ccc(C=NNc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)cc1Cl
InChIInChI=1S/C26H19Cl2N7O/c27-21-13-11-17(15-22(21)28)23-14-12-20(36-23)16-29-35-26-33-24(30-18-7-3-1-4-8-18)32-25(34-26)31-19-9-5-2-6-10-19/h1-16H,(H3,30,31,32,33,34,35)
InChIKeyLWNRIOWTNWCTPW-UHFFFAOYSA-N
XLogP7.37
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.39
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine (CID 3109705) is 2-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is Clc1ccc(-c2ccc(C=NNc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)cc1Cl.
What is the InChIKey of 2-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is LWNRIOWTNWCTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N7O/c27-21-13-11-17(15-22(21)28)23-14-12-20(36-23)16-29-35-26-33-24(30-18-7-3-1-4-8-18)32-25(34-26)31-19-9-5-2-6-10-19/h1-16H,(H3,30,31,32,33,34,35).
What are the key properties of 2-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
2-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 516.39 g/mol, XLogP of 7.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 3109705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).