N-[2-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine

C36H26Cl4N12O8 — CID 87778198

IUPACN-[2-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCN(c2nc(-c3ccc(Cl)cc3Cl)ccc2[N+](=O)[O-])N(CCNc2ccc([N+](=O)[O-])cn2)c2nc(-c3ccc(Cl)cc3Cl)ccc2[N+](=O)[O-])nc1
InChIInChI=1S/C36H26Cl4N12O8/c37-21-1-5-25(27(39)17-21)29-7-9-31(51(57)58)35(45-29)47(15-13-41-33-11-3-23(19-43-33)49(53)54)48(16-14-42-34-12-4-24(20-44-34)50(55)56)36-32(52(59)60)10-8-30(46-36)26-6-2-22(38)18-28(26)40/h1-12,17-20H,13-16H2,(H,41,43)(H,42,44)
InChIKeyTXZRWBLWKRUPTE-UHFFFAOYSA-N
MW896.49 g/mol
LogP9.30
Rot. Bonds17

About N-[2-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine

N-[2-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine (PubChem CID 87778198) has the molecular formula C36H26Cl4N12O8 and a molecular weight of 896.49 g/mol. Its IUPAC name is N-[2-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine
PubChem CID87778198
Molecular FormulaC36H26Cl4N12O8
Molecular Weight896.49 g/mol
Exact Mass894.08
IUPAC NameN-[2-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCN(c2nc(-c3ccc(Cl)cc3Cl)ccc2[N+](=O)[O-])N(CCNc2ccc([N+](=O)[O-])cn2)c2nc(-c3ccc(Cl)cc3Cl)ccc2[N+](=O)[O-])nc1
InChIInChI=1S/C36H26Cl4N12O8/c37-21-1-5-25(27(39)17-21)29-7-9-31(51(57)58)35(45-29)47(15-13-41-33-11-3-23(19-43-33)49(53)54)48(16-14-42-34-12-4-24(20-44-34)50(55)56)36-32(52(59)60)10-8-30(46-36)26-6-2-22(38)18-28(26)40/h1-12,17-20H,13-16H2,(H,41,43)(H,42,44)
InChIKeyTXZRWBLWKRUPTE-UHFFFAOYSA-N
XLogP9.30
TPSA254.66 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.49
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[2-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine (CID 87778198) is N-[2-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[2-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[2-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NCCN(c2nc(-c3ccc(Cl)cc3Cl)ccc2[N+](=O)[O-])N(CCNc2ccc([N+](=O)[O-])cn2)c2nc(-c3ccc(Cl)cc3Cl)ccc2[N+](=O)[O-])nc1.
What is the InChIKey of N-[2-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?
The InChIKey is TXZRWBLWKRUPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26Cl4N12O8/c37-21-1-5-25(27(39)17-21)29-7-9-31(51(57)58)35(45-29)47(15-13-41-33-11-3-23(19-43-33)49(53)54)48(16-14-42-34-12-4-24(20-44-34)50(55)56)36-32(52(59)60)10-8-30(46-36)26-6-2-22(38)18-28(26)40/h1-12,17-20H,13-16H2,(H,41,43)(H,42,44).
What are the key properties of N-[2-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?
N-[2-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine has a molecular weight of 896.49 g/mol, XLogP of 9.30, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 87778198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).