6,15,25,34-tetranitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

C32H14N12O8 — CID 137286296

IUPAC6,15,25,34-tetranitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESO=[N+]([O-])c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc([N+](=O)[O-])cc41)-c1cc([N+](=O)[O-])ccc1-3)c1cc([N+](=O)[O-])ccc21
InChIInChI=1S/C32H14N12O8/c45-41(46)13-1-5-17-21(9-13)29-34-25(17)33-26-18-6-2-14(42(47)48)10-22(18)30(35-26)37-28-20-8-4-16(44(51)52)12-24(20)32(39-28)40-31-23-11-15(43(49)50)3-7-19(23)27(36-29)38-31/h1-12H,(H2,33,34,35,36,37,38,39,40)
InChIKeyJKVXCKVVVKTKFH-UHFFFAOYSA-N
MW694.54 g/mol
LogP6.50
Rot. Bonds4

About 6,15,25,34-tetranitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

6,15,25,34-tetranitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 137286296) has the molecular formula C32H14N12O8 and a molecular weight of 694.54 g/mol. Its IUPAC name is 6,15,25,34-tetranitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

Compound Name6,15,25,34-tetranitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
PubChem CID137286296
Molecular FormulaC32H14N12O8
Molecular Weight694.54 g/mol
Exact Mass694.11
IUPAC Name6,15,25,34-tetranitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESO=[N+]([O-])c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc([N+](=O)[O-])cc41)-c1cc([N+](=O)[O-])ccc1-3)c1cc([N+](=O)[O-])ccc21
InChIInChI=1S/C32H14N12O8/c45-41(46)13-1-5-17-21(9-13)29-34-25(17)33-26-18-6-2-14(42(47)48)10-22(18)30(35-26)37-28-20-8-4-16(44(51)52)12-24(20)32(39-28)40-31-23-11-15(43(49)50)3-7-19(23)27(36-29)38-31/h1-12H,(H2,33,34,35,36,37,38,39,40)
InChIKeyJKVXCKVVVKTKFH-UHFFFAOYSA-N
XLogP6.50
TPSA281.48 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.54
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6,15,25,34-tetranitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,15,25,34-tetranitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The IUPAC name of 6,15,25,34-tetranitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 137286296) is 6,15,25,34-tetranitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.
What is the SMILES notation for 6,15,25,34-tetranitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The canonical SMILES for 6,15,25,34-tetranitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is O=[N+]([O-])c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc([N+](=O)[O-])cc41)-c1cc([N+](=O)[O-])ccc1-3)c1cc([N+](=O)[O-])ccc21.
What is the InChIKey of 6,15,25,34-tetranitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The InChIKey is JKVXCKVVVKTKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H14N12O8/c45-41(46)13-1-5-17-21(9-13)29-34-25(17)33-26-18-6-2-14(42(47)48)10-22(18)30(35-26)37-28-20-8-4-16(44(51)52)12-24(20)32(39-28)40-31-23-11-15(43(49)50)3-7-19(23)27(36-29)38-31/h1-12H,(H2,33,34,35,36,37,38,39,40).
What are the key properties of 6,15,25,34-tetranitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
6,15,25,34-tetranitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 694.54 g/mol, XLogP of 6.50, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15,25,34-tetranitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 137286296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).