28,30,32-triaza-29,31,33-triazoniaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene

C27H21N6+3 — CID 134945449

IUPAC28,30,32-triaza-29,31,33-triazoniaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene
SMILESC1=C/C2=C3/C=CC(=[NH+]3)C3=CC=C/C(=C4/C=CC(=[NH+]4)C4=CC=C/C(=C5/C=CC(=[NH+]5)C(=C1)N2)N4)N3
InChIInChI=1S/C27H18N6/c1-4-16-22-10-12-24(31-22)18-6-2-8-20(29-18)26-14-15-27(33-26)21-9-3-7-19(30-21)25-13-11-23(32-25)17(5-1)28-16/h1-15,28-30H/p+3/b22-16-,23-17+,24-18+,25-19+,26-20+,27-21-
InChIKeySOYWUBHEHCSDJJ-HFTPBXIKSA-Q
MW429.51 g/mol
LogP-1.96
Rot. Bonds

About 28,30,32-triaza-29,31,33-triazoniaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene

28,30,32-triaza-29,31,33-triazoniaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene (PubChem CID 134945449) has the molecular formula C27H21N6+3 and a molecular weight of 429.51 g/mol. Its IUPAC name is 28,30,32-triaza-29,31,33-triazoniaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene.

Molecular Properties

Compound Name28,30,32-triaza-29,31,33-triazoniaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene
PubChem CID134945449
Molecular FormulaC27H21N6+3
Molecular Weight429.51 g/mol
Exact Mass429.18
IUPAC Name28,30,32-triaza-29,31,33-triazoniaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene
SMILESC1=C/C2=C3/C=CC(=[NH+]3)C3=CC=C/C(=C4/C=CC(=[NH+]4)C4=CC=C/C(=C5/C=CC(=[NH+]5)C(=C1)N2)N4)N3
InChIInChI=1S/C27H18N6/c1-4-16-22-10-12-24(31-22)18-6-2-8-20(29-18)26-14-15-27(33-26)21-9-3-7-19(30-21)25-13-11-23(32-25)17(5-1)28-16/h1-15,28-30H/p+3/b22-16-,23-17+,24-18+,25-19+,26-20+,27-21-
InChIKeySOYWUBHEHCSDJJ-HFTPBXIKSA-Q
XLogP-1.96
TPSA78.00 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.51
LogP ≤ 5-1.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 28,30,32-triaza-29,31,33-triazoniaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28,30,32-triaza-29,31,33-triazoniaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene?
The IUPAC name of 28,30,32-triaza-29,31,33-triazoniaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene (CID 134945449) is 28,30,32-triaza-29,31,33-triazoniaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene.
What is the SMILES notation for 28,30,32-triaza-29,31,33-triazoniaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene?
The canonical SMILES for 28,30,32-triaza-29,31,33-triazoniaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene is C1=C/C2=C3/C=CC(=[NH+]3)C3=CC=C/C(=C4/C=CC(=[NH+]4)C4=CC=C/C(=C5/C=CC(=[NH+]5)C(=C1)N2)N4)N3.
What is the InChIKey of 28,30,32-triaza-29,31,33-triazoniaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene?
The InChIKey is SOYWUBHEHCSDJJ-HFTPBXIKSA-Q. The full InChI is InChI=1S/C27H18N6/c1-4-16-22-10-12-24(31-22)18-6-2-8-20(29-18)26-14-15-27(33-26)21-9-3-7-19(30-21)25-13-11-23(32-25)17(5-1)28-16/h1-15,28-30H/p+3/b22-16-,23-17+,24-18+,25-19+,26-20+,27-21-.
What are the key properties of 28,30,32-triaza-29,31,33-triazoniaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene?
28,30,32-triaza-29,31,33-triazoniaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene has a molecular weight of 429.51 g/mol, XLogP of -1.96, 0 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 28,30,32-triaza-29,31,33-triazoniaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene is sourced from PubChem (CID 134945449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).