4,11,16,20,23,29-hexaza-7,9,25,27-tetrazoniaheptacyclo[13.9.3.36,10.03,7.09,13.018,27.022,25]triaconta-1(24),3(7),5,9,12,15(27),17,22(25)-octaene

C20H26N10+4 — CID 58003412

IUPAC4,11,16,20,23,29-hexaza-7,9,25,27-tetrazoniaheptacyclo[13.9.3.36,10.03,7.09,13.018,27.022,25]triaconta-1(24),3(7),5,9,12,15(27),17,22(25)-octaene
SMILESc1[nH]c2[n+]3c1Cc1[nH]cc4[n+]1C[n+]1c(c[nH]c1CNC4)Cc1[nH]cc([n+]1C3)CNC2
InChIInChI=1S/C20H22N10/c1-13-5-25-19-9-22-4-16-8-24-18(30(16)11-27(13)19)2-14-6-26-20-10-21-3-15-7-23-17(1)29(15)12-28(14)20/h5-8,21-22H,1-4,9-12H2/p+4
InChIKeyDHEVGUJQTTZZNW-UHFFFAOYSA-R
MW406.50 g/mol
LogP-2.14
Rot. Bonds

About 4,11,16,20,23,29-hexaza-7,9,25,27-tetrazoniaheptacyclo[13.9.3.36,10.03,7.09,13.018,27.022,25]triaconta-1(24),3(7),5,9,12,15(27),17,22(25)-octaene

4,11,16,20,23,29-hexaza-7,9,25,27-tetrazoniaheptacyclo[13.9.3.36,10.03,7.09,13.018,27.022,25]triaconta-1(24),3(7),5,9,12,15(27),17,22(25)-octaene (PubChem CID 58003412) has the molecular formula C20H26N10+4 and a molecular weight of 406.50 g/mol. Its IUPAC name is 4,11,16,20,23,29-hexaza-7,9,25,27-tetrazoniaheptacyclo[13.9.3.36,10.03,7.09,13.018,27.022,25]triaconta-1(24),3(7),5,9,12,15(27),17,22(25)-octaene.

Molecular Properties

Compound Name4,11,16,20,23,29-hexaza-7,9,25,27-tetrazoniaheptacyclo[13.9.3.36,10.03,7.09,13.018,27.022,25]triaconta-1(24),3(7),5,9,12,15(27),17,22(25)-octaene
PubChem CID58003412
Molecular FormulaC20H26N10+4
Molecular Weight406.50 g/mol
Exact Mass406.23
IUPAC Name4,11,16,20,23,29-hexaza-7,9,25,27-tetrazoniaheptacyclo[13.9.3.36,10.03,7.09,13.018,27.022,25]triaconta-1(24),3(7),5,9,12,15(27),17,22(25)-octaene
SMILESc1[nH]c2[n+]3c1Cc1[nH]cc4[n+]1C[n+]1c(c[nH]c1CNC4)Cc1[nH]cc([n+]1C3)CNC2
InChIInChI=1S/C20H22N10/c1-13-5-25-19-9-22-4-16-8-24-18(30(16)11-27(13)19)2-14-6-26-20-10-21-3-15-7-23-17(1)29(15)12-28(14)20/h5-8,21-22H,1-4,9-12H2/p+4
InChIKeyDHEVGUJQTTZZNW-UHFFFAOYSA-R
XLogP-2.14
TPSA102.74 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 5-2.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,11,16,20,23,29-hexaza-7,9,25,27-tetrazoniaheptacyclo[13.9.3.36,10.03,7.09,13.018,27.022,25]triaconta-1(24),3(7),5,9,12,15(27),17,22(25)-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,11,16,20,23,29-hexaza-7,9,25,27-tetrazoniaheptacyclo[13.9.3.36,10.03,7.09,13.018,27.022,25]triaconta-1(24),3(7),5,9,12,15(27),17,22(25)-octaene?
The IUPAC name of 4,11,16,20,23,29-hexaza-7,9,25,27-tetrazoniaheptacyclo[13.9.3.36,10.03,7.09,13.018,27.022,25]triaconta-1(24),3(7),5,9,12,15(27),17,22(25)-octaene (CID 58003412) is 4,11,16,20,23,29-hexaza-7,9,25,27-tetrazoniaheptacyclo[13.9.3.36,10.03,7.09,13.018,27.022,25]triaconta-1(24),3(7),5,9,12,15(27),17,22(25)-octaene.
What is the SMILES notation for 4,11,16,20,23,29-hexaza-7,9,25,27-tetrazoniaheptacyclo[13.9.3.36,10.03,7.09,13.018,27.022,25]triaconta-1(24),3(7),5,9,12,15(27),17,22(25)-octaene?
The canonical SMILES for 4,11,16,20,23,29-hexaza-7,9,25,27-tetrazoniaheptacyclo[13.9.3.36,10.03,7.09,13.018,27.022,25]triaconta-1(24),3(7),5,9,12,15(27),17,22(25)-octaene is c1[nH]c2[n+]3c1Cc1[nH]cc4[n+]1C[n+]1c(c[nH]c1CNC4)Cc1[nH]cc([n+]1C3)CNC2.
What is the InChIKey of 4,11,16,20,23,29-hexaza-7,9,25,27-tetrazoniaheptacyclo[13.9.3.36,10.03,7.09,13.018,27.022,25]triaconta-1(24),3(7),5,9,12,15(27),17,22(25)-octaene?
The InChIKey is DHEVGUJQTTZZNW-UHFFFAOYSA-R. The full InChI is InChI=1S/C20H22N10/c1-13-5-25-19-9-22-4-16-8-24-18(30(16)11-27(13)19)2-14-6-26-20-10-21-3-15-7-23-17(1)29(15)12-28(14)20/h5-8,21-22H,1-4,9-12H2/p+4.
What are the key properties of 4,11,16,20,23,29-hexaza-7,9,25,27-tetrazoniaheptacyclo[13.9.3.36,10.03,7.09,13.018,27.022,25]triaconta-1(24),3(7),5,9,12,15(27),17,22(25)-octaene?
4,11,16,20,23,29-hexaza-7,9,25,27-tetrazoniaheptacyclo[13.9.3.36,10.03,7.09,13.018,27.022,25]triaconta-1(24),3(7),5,9,12,15(27),17,22(25)-octaene has a molecular weight of 406.50 g/mol, XLogP of -2.14, 0 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,16,20,23,29-hexaza-7,9,25,27-tetrazoniaheptacyclo[13.9.3.36,10.03,7.09,13.018,27.022,25]triaconta-1(24),3(7),5,9,12,15(27),17,22(25)-octaene is sourced from PubChem (CID 58003412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).