8,15,31,34-tetrazanonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene

C36H20N4 — CID 153310592

IUPAC8,15,31,34-tetrazanonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene
SMILESc1cc2ccc1c1cnc3c(ccc4cc(cnc43)c3ccc(cc3)c3ccc4ccc5ccc2nc5c4n3)c1
InChIInChI=1S/C36H20N4/c1-5-23-6-2-21(1)29-17-27-11-12-28-18-30(20-38-34(28)33(27)37-19-29)22-3-7-24(8-4-22)32-16-14-26-10-9-25-13-15-31(23)39-35(25)36(26)40-32/h1-20H/b29-21-,30-22-,31-23+,32-24+
InChIKeyNEUZLDAJSKVNHI-INSSNOMXSA-N
MW508.58 g/mol
LogP9.05
Rot. Bonds

About 8,15,31,34-tetrazanonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene

8,15,31,34-tetrazanonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene (PubChem CID 153310592) has the molecular formula C36H20N4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 8,15,31,34-tetrazanonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene.

Molecular Properties

Compound Name8,15,31,34-tetrazanonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene
PubChem CID153310592
Molecular FormulaC36H20N4
Molecular Weight508.58 g/mol
Exact Mass508.17
IUPAC Name8,15,31,34-tetrazanonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene
SMILESc1cc2ccc1c1cnc3c(ccc4cc(cnc43)c3ccc(cc3)c3ccc4ccc5ccc2nc5c4n3)c1
InChIInChI=1S/C36H20N4/c1-5-23-6-2-21(1)29-17-27-11-12-28-18-30(20-38-34(28)33(27)37-19-29)22-3-7-24(8-4-22)32-16-14-26-10-9-25-13-15-31(23)39-35(25)36(26)40-32/h1-20H/b29-21-,30-22-,31-23+,32-24+
InChIKeyNEUZLDAJSKVNHI-INSSNOMXSA-N
XLogP9.05
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8,15,31,34-tetrazanonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene with MolForge

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29,32,35,38-Tetrazanonacyclo[18.8.4.46,15.22,5.216,19.023,31.026,30.09,37.012,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene
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CID 158127521

Frequently Asked Questions

What is the IUPAC name of 8,15,31,34-tetrazanonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene?
The IUPAC name of 8,15,31,34-tetrazanonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene (CID 153310592) is 8,15,31,34-tetrazanonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene.
What is the SMILES notation for 8,15,31,34-tetrazanonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene?
The canonical SMILES for 8,15,31,34-tetrazanonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene is c1cc2ccc1c1cnc3c(ccc4cc(cnc43)c3ccc(cc3)c3ccc4ccc5ccc2nc5c4n3)c1.
What is the InChIKey of 8,15,31,34-tetrazanonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene?
The InChIKey is NEUZLDAJSKVNHI-INSSNOMXSA-N. The full InChI is InChI=1S/C36H20N4/c1-5-23-6-2-21(1)29-17-27-11-12-28-18-30(20-38-34(28)33(27)37-19-29)22-3-7-24(8-4-22)32-16-14-26-10-9-25-13-15-31(23)39-35(25)36(26)40-32/h1-20H/b29-21-,30-22-,31-23+,32-24+.
What are the key properties of 8,15,31,34-tetrazanonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene?
8,15,31,34-tetrazanonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene has a molecular weight of 508.58 g/mol, XLogP of 9.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,15,31,34-tetrazanonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene is sourced from PubChem (CID 153310592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).