11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C49H32N10O4 — CID 159206340

IUPAC11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESO=[N+]([O-])c1ncccc1-c1ccc2c(n1)[nH]c1ccncc12.O=[N+]([O-])c1ncccc1-c1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1
InChIInChI=1S/C34H23N5O2.C15H9N5O2/c40-39(41)32-28(17-10-21-36-32)30-19-18-27-29-23-35-22-20-31(29)38(33(27)37-30)34(24-11-4-1-5-12-24,25-13-6-2-7-14-25)26-15-8-3-9-16-26;21-20(22)15-10(2-1-6-17-15)12-4-3-9-11-8-16-7-5-13(11)19-14(9)18-12/h1-23H;1-8H,(H,18,19)
InChIKeyKPXZKXFIPYEIEI-UHFFFAOYSA-N
MW824.86 g/mol
LogP10.48
Rot. Bonds8

About 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 159206340) has the molecular formula C49H32N10O4 and a molecular weight of 824.86 g/mol. Its IUPAC name is 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID159206340
Molecular FormulaC49H32N10O4
Molecular Weight824.86 g/mol
Exact Mass824.26
IUPAC Name11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESO=[N+]([O-])c1ncccc1-c1ccc2c(n1)[nH]c1ccncc12.O=[N+]([O-])c1ncccc1-c1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1
InChIInChI=1S/C34H23N5O2.C15H9N5O2/c40-39(41)32-28(17-10-21-36-32)30-19-18-27-29-23-35-22-20-31(29)38(33(27)37-30)34(24-11-4-1-5-12-24,25-13-6-2-7-14-25)26-15-8-3-9-16-26;21-20(22)15-10(2-1-6-17-15)12-4-3-9-11-8-16-7-5-13(11)19-14(9)18-12/h1-23H;1-8H,(H,18,19)
InChIKeyKPXZKXFIPYEIEI-UHFFFAOYSA-N
XLogP10.48
TPSA184.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.86
LogP ≤ 510.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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US11447505, Example E139
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Frequently Asked Questions

What is the IUPAC name of 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 159206340) is 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is O=[N+]([O-])c1ncccc1-c1ccc2c(n1)[nH]c1ccncc12.O=[N+]([O-])c1ncccc1-c1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.
What is the InChIKey of 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is KPXZKXFIPYEIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N5O2.C15H9N5O2/c40-39(41)32-28(17-10-21-36-32)30-19-18-27-29-23-35-22-20-31(29)38(33(27)37-30)34(24-11-4-1-5-12-24,25-13-6-2-7-14-25)26-15-8-3-9-16-26;21-20(22)15-10(2-1-6-17-15)12-4-3-9-11-8-16-7-5-13(11)19-14(9)18-12/h1-23H;1-8H,(H,18,19).
What are the key properties of 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 824.86 g/mol, XLogP of 10.48, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 159206340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).