15,25,33-tritert-butyl-6-nitro-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

C44H41N9O2 — CID 137303772

IUPAC15,25,33-tritert-butyl-6-nitro-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
SMILESCC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc([N+](=O)[O-])cc41)-c1ccc(C(C)(C)C)cc1-3)c1cc(C(C)(C)C)ccc21
InChIInChI=1S/C44H41N9O2/c1-42(2,3)22-10-14-26-30(18-22)38-46-34(26)45-35-27-15-11-23(43(4,5)6)19-31(27)39(47-35)52-40-32-20-24(44(7,8)9)12-16-28(32)36(48-40)50-41-33-21-25(53(54)55)13-17-29(33)37(49-38)51-41/h10-21H,1-9H3,(H2,45,46,47,48,49,50,51,52)
InChIKeyYBBMUISJHBXKIL-UHFFFAOYSA-N
MW727.87 g/mol
LogP10.67
Rot. Bonds1

About 15,25,33-tritert-butyl-6-nitro-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

15,25,33-tritert-butyl-6-nitro-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 137303772) has the molecular formula C44H41N9O2 and a molecular weight of 727.87 g/mol. Its IUPAC name is 15,25,33-tritert-butyl-6-nitro-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 Name15,25,33-tritert-butyl-6-nitro-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 CID137303772
Molecular FormulaC44H41N9O2
Molecular Weight727.87 g/mol
Exact Mass727.34
IUPAC Name15,25,33-tritert-butyl-6-nitro-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
SMILESCC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc([N+](=O)[O-])cc41)-c1ccc(C(C)(C)C)cc1-3)c1cc(C(C)(C)C)ccc21
InChIInChI=1S/C44H41N9O2/c1-42(2,3)22-10-14-26-30(18-22)38-46-34(26)45-35-27-15-11-23(43(4,5)6)19-31(27)39(47-35)52-40-32-20-24(44(7,8)9)12-16-28(32)36(48-40)50-41-33-21-25(53(54)55)13-17-29(33)37(49-38)51-41/h10-21H,1-9H3,(H2,45,46,47,48,49,50,51,52)
InChIKeyYBBMUISJHBXKIL-UHFFFAOYSA-N
XLogP10.67
TPSA152.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.87
LogP ≤ 510.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 15,25,33-tritert-butyl-6-nitro-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 15,25,33-tritert-butyl-6-nitro-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 15,25,33-tritert-butyl-6-nitro-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 137303772) is 15,25,33-tritert-butyl-6-nitro-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 15,25,33-tritert-butyl-6-nitro-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 15,25,33-tritert-butyl-6-nitro-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 CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc([N+](=O)[O-])cc41)-c1ccc(C(C)(C)C)cc1-3)c1cc(C(C)(C)C)ccc21.
What is the InChIKey of 15,25,33-tritert-butyl-6-nitro-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 YBBMUISJHBXKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41N9O2/c1-42(2,3)22-10-14-26-30(18-22)38-46-34(26)45-35-27-15-11-23(43(4,5)6)19-31(27)39(47-35)52-40-32-20-24(44(7,8)9)12-16-28(32)36(48-40)50-41-33-21-25(53(54)55)13-17-29(33)37(49-38)51-41/h10-21H,1-9H3,(H2,45,46,47,48,49,50,51,52).
What are the key properties of 15,25,33-tritert-butyl-6-nitro-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?
15,25,33-tritert-butyl-6-nitro-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 727.87 g/mol, XLogP of 10.67, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15,25,33-tritert-butyl-6-nitro-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 137303772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).