2,4,6-trinitro-1-N,3-N,5-N-tris(4-pyridin-3-ylphenyl)benzene-1,3,5-triamine

C39H27N9O6 — CID 156756861

IUPAC2,4,6-trinitro-1-N,3-N,5-N-tris(4-pyridin-3-ylphenyl)benzene-1,3,5-triamine
SMILESO=[N+]([O-])c1c(Nc2ccc(-c3cccnc3)cc2)c([N+](=O)[O-])c(Nc2ccc(-c3cccnc3)cc2)c([N+](=O)[O-])c1Nc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C39H27N9O6/c49-46(50)37-34(43-31-13-7-25(8-14-31)28-4-1-19-40-22-28)38(47(51)52)36(45-33-17-11-27(12-18-33)30-6-3-21-42-24-30)39(48(53)54)35(37)44-32-15-9-26(10-16-32)29-5-2-20-41-23-29/h1-24,43-45H
InChIKeyXQJHCGPKPRACSJ-UHFFFAOYSA-N
MW717.70 g/mol
LogP9.83
Rot. Bonds12

About 2,4,6-trinitro-1-N,3-N,5-N-tris(4-pyridin-3-ylphenyl)benzene-1,3,5-triamine

2,4,6-trinitro-1-N,3-N,5-N-tris(4-pyridin-3-ylphenyl)benzene-1,3,5-triamine (PubChem CID 156756861) has the molecular formula C39H27N9O6 and a molecular weight of 717.70 g/mol. Its IUPAC name is 2,4,6-trinitro-1-N,3-N,5-N-tris(4-pyridin-3-ylphenyl)benzene-1,3,5-triamine.

Molecular Properties

Compound Name2,4,6-trinitro-1-N,3-N,5-N-tris(4-pyridin-3-ylphenyl)benzene-1,3,5-triamine
PubChem CID156756861
Molecular FormulaC39H27N9O6
Molecular Weight717.70 g/mol
Exact Mass717.21
IUPAC Name2,4,6-trinitro-1-N,3-N,5-N-tris(4-pyridin-3-ylphenyl)benzene-1,3,5-triamine
SMILESO=[N+]([O-])c1c(Nc2ccc(-c3cccnc3)cc2)c([N+](=O)[O-])c(Nc2ccc(-c3cccnc3)cc2)c([N+](=O)[O-])c1Nc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C39H27N9O6/c49-46(50)37-34(43-31-13-7-25(8-14-31)28-4-1-19-40-22-28)38(47(51)52)36(45-33-17-11-27(12-18-33)30-6-3-21-42-24-30)39(48(53)54)35(37)44-32-15-9-26(10-16-32)29-5-2-20-41-23-29/h1-24,43-45H
InChIKeyXQJHCGPKPRACSJ-UHFFFAOYSA-N
XLogP9.83
TPSA204.18 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.70
LogP ≤ 59.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-azulen-6-ylpyridine
CID 86232079
2-nitro-3-pyridin-3-ylphenol
CID 20564355
cyclopenta[c]azepine
CID 638010
3-(4-diphenylphosphorylphenyl)pyridine
CID 118672824
4-pyridin-3-ylbenzenesulfonyl chloride
CID 10682327
3-(3-bromo-5-nitrophenyl)pyridine
CID 119089037
methyl 3-(4-pyridin-3-ylanilino)benzoate
CID 164589559
CID 141390156
CID 141390156
N-(4-pyridin-3-ylphenyl)-3H-indol-2-amine
CID 141287353
N-(3-nitro-5-pyridin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 140674863
N-(3-fluorophenyl)-3-(4-pyridin-3-ylanilino)benzamide
CID 164589782
3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine
CID 71504070

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trinitro-1-N,3-N,5-N-tris(4-pyridin-3-ylphenyl)benzene-1,3,5-triamine?
The IUPAC name of 2,4,6-trinitro-1-N,3-N,5-N-tris(4-pyridin-3-ylphenyl)benzene-1,3,5-triamine (CID 156756861) is 2,4,6-trinitro-1-N,3-N,5-N-tris(4-pyridin-3-ylphenyl)benzene-1,3,5-triamine.
What is the SMILES notation for 2,4,6-trinitro-1-N,3-N,5-N-tris(4-pyridin-3-ylphenyl)benzene-1,3,5-triamine?
The canonical SMILES for 2,4,6-trinitro-1-N,3-N,5-N-tris(4-pyridin-3-ylphenyl)benzene-1,3,5-triamine is O=[N+]([O-])c1c(Nc2ccc(-c3cccnc3)cc2)c([N+](=O)[O-])c(Nc2ccc(-c3cccnc3)cc2)c([N+](=O)[O-])c1Nc1ccc(-c2cccnc2)cc1.
What is the InChIKey of 2,4,6-trinitro-1-N,3-N,5-N-tris(4-pyridin-3-ylphenyl)benzene-1,3,5-triamine?
The InChIKey is XQJHCGPKPRACSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N9O6/c49-46(50)37-34(43-31-13-7-25(8-14-31)28-4-1-19-40-22-28)38(47(51)52)36(45-33-17-11-27(12-18-33)30-6-3-21-42-24-30)39(48(53)54)35(37)44-32-15-9-26(10-16-32)29-5-2-20-41-23-29/h1-24,43-45H.
What are the key properties of 2,4,6-trinitro-1-N,3-N,5-N-tris(4-pyridin-3-ylphenyl)benzene-1,3,5-triamine?
2,4,6-trinitro-1-N,3-N,5-N-tris(4-pyridin-3-ylphenyl)benzene-1,3,5-triamine has a molecular weight of 717.70 g/mol, XLogP of 9.83, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trinitro-1-N,3-N,5-N-tris(4-pyridin-3-ylphenyl)benzene-1,3,5-triamine is sourced from PubChem (CID 156756861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).