23,34-diaza-1,15-diazoniadecacyclo[33.6.2.215,22.225,28.229,32.13,7.19,13.06,10.016,21.036,41]henpentaconta-1(42),3(51),4,6,9,11,13(50),15(49),16,18,20,22(48),25,27,29,31,35(43),36,38,40,44,46-docosaene

C47H38N4+2 — CID 10581513

IUPAC23,34-diaza-1,15-diazoniadecacyclo[33.6.2.215,22.225,28.229,32.13,7.19,13.06,10.016,21.036,41]henpentaconta-1(42),3(51),4,6,9,11,13(50),15(49),16,18,20,22(48),25,27,29,31,35(43),36,38,40,44,46-docosaene
SMILESc1ccc2c(c1)c1cc[n+]2Cc2ccc3c(c2)Cc2cc(ccc2-3)C[n+]2ccc(c3ccccc32)NCc2ccc(cc2)-c2ccc(cc2)CN1
InChIInChI=1S/C47H36N4/c1-3-7-46-42(5-1)44-21-23-50(46)30-34-13-19-40-38(25-34)27-39-26-35(14-20-41(39)40)31-51-24-22-45(43-6-2-4-8-47(43)51)49-29-33-11-17-37(18-12-33)36-15-9-32(10-16-36)28-48-44/h1-26H,27-31H2/p+2/b48-44+,49-45+
InChIKeyROGFDFGIYABUSU-UPGPOWGVSA-P
MW658.85 g/mol
LogP9.44
Rot. Bonds

About 23,34-diaza-1,15-diazoniadecacyclo[33.6.2.215,22.225,28.229,32.13,7.19,13.06,10.016,21.036,41]henpentaconta-1(42),3(51),4,6,9,11,13(50),15(49),16,18,20,22(48),25,27,29,31,35(43),36,38,40,44,46-docosaene

23,34-diaza-1,15-diazoniadecacyclo[33.6.2.215,22.225,28.229,32.13,7.19,13.06,10.016,21.036,41]henpentaconta-1(42),3(51),4,6,9,11,13(50),15(49),16,18,20,22(48),25,27,29,31,35(43),36,38,40,44,46-docosaene (PubChem CID 10581513) has the molecular formula C47H38N4+2 and a molecular weight of 658.85 g/mol. Its IUPAC name is 23,34-diaza-1,15-diazoniadecacyclo[33.6.2.215,22.225,28.229,32.13,7.19,13.06,10.016,21.036,41]henpentaconta-1(42),3(51),4,6,9,11,13(50),15(49),16,18,20,22(48),25,27,29,31,35(43),36,38,40,44,46-docosaene.

Molecular Properties

Compound Name23,34-diaza-1,15-diazoniadecacyclo[33.6.2.215,22.225,28.229,32.13,7.19,13.06,10.016,21.036,41]henpentaconta-1(42),3(51),4,6,9,11,13(50),15(49),16,18,20,22(48),25,27,29,31,35(43),36,38,40,44,46-docosaene
PubChem CID10581513
Molecular FormulaC47H38N4+2
Molecular Weight658.85 g/mol
Exact Mass658.31
IUPAC Name23,34-diaza-1,15-diazoniadecacyclo[33.6.2.215,22.225,28.229,32.13,7.19,13.06,10.016,21.036,41]henpentaconta-1(42),3(51),4,6,9,11,13(50),15(49),16,18,20,22(48),25,27,29,31,35(43),36,38,40,44,46-docosaene
SMILESc1ccc2c(c1)c1cc[n+]2Cc2ccc3c(c2)Cc2cc(ccc2-3)C[n+]2ccc(c3ccccc32)NCc2ccc(cc2)-c2ccc(cc2)CN1
InChIInChI=1S/C47H36N4/c1-3-7-46-42(5-1)44-21-23-50(46)30-34-13-19-40-38(25-34)27-39-26-35(14-20-41(39)40)31-51-24-22-45(43-6-2-4-8-47(43)51)49-29-33-11-17-37(18-12-33)36-15-9-32(10-16-36)28-48-44/h1-26H,27-31H2/p+2/b48-44+,49-45+
InChIKeyROGFDFGIYABUSU-UPGPOWGVSA-P
XLogP9.44
TPSA31.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 23,34-diaza-1,15-diazoniadecacyclo[33.6.2.215,22.225,28.229,32.13,7.19,13.06,10.016,21.036,41]henpentaconta-1(42),3(51),4,6,9,11,13(50),15(49),16,18,20,22(48),25,27,29,31,35(43),36,38,40,44,46-docosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23,34-diaza-1,15-diazoniadecacyclo[33.6.2.215,22.225,28.229,32.13,7.19,13.06,10.016,21.036,41]henpentaconta-1(42),3(51),4,6,9,11,13(50),15(49),16,18,20,22(48),25,27,29,31,35(43),36,38,40,44,46-docosaene?
The IUPAC name of 23,34-diaza-1,15-diazoniadecacyclo[33.6.2.215,22.225,28.229,32.13,7.19,13.06,10.016,21.036,41]henpentaconta-1(42),3(51),4,6,9,11,13(50),15(49),16,18,20,22(48),25,27,29,31,35(43),36,38,40,44,46-docosaene (CID 10581513) is 23,34-diaza-1,15-diazoniadecacyclo[33.6.2.215,22.225,28.229,32.13,7.19,13.06,10.016,21.036,41]henpentaconta-1(42),3(51),4,6,9,11,13(50),15(49),16,18,20,22(48),25,27,29,31,35(43),36,38,40,44,46-docosaene.
What is the SMILES notation for 23,34-diaza-1,15-diazoniadecacyclo[33.6.2.215,22.225,28.229,32.13,7.19,13.06,10.016,21.036,41]henpentaconta-1(42),3(51),4,6,9,11,13(50),15(49),16,18,20,22(48),25,27,29,31,35(43),36,38,40,44,46-docosaene?
The canonical SMILES for 23,34-diaza-1,15-diazoniadecacyclo[33.6.2.215,22.225,28.229,32.13,7.19,13.06,10.016,21.036,41]henpentaconta-1(42),3(51),4,6,9,11,13(50),15(49),16,18,20,22(48),25,27,29,31,35(43),36,38,40,44,46-docosaene is c1ccc2c(c1)c1cc[n+]2Cc2ccc3c(c2)Cc2cc(ccc2-3)C[n+]2ccc(c3ccccc32)NCc2ccc(cc2)-c2ccc(cc2)CN1.
What is the InChIKey of 23,34-diaza-1,15-diazoniadecacyclo[33.6.2.215,22.225,28.229,32.13,7.19,13.06,10.016,21.036,41]henpentaconta-1(42),3(51),4,6,9,11,13(50),15(49),16,18,20,22(48),25,27,29,31,35(43),36,38,40,44,46-docosaene?
The InChIKey is ROGFDFGIYABUSU-UPGPOWGVSA-P. The full InChI is InChI=1S/C47H36N4/c1-3-7-46-42(5-1)44-21-23-50(46)30-34-13-19-40-38(25-34)27-39-26-35(14-20-41(39)40)31-51-24-22-45(43-6-2-4-8-47(43)51)49-29-33-11-17-37(18-12-33)36-15-9-32(10-16-36)28-48-44/h1-26H,27-31H2/p+2/b48-44+,49-45+.
What are the key properties of 23,34-diaza-1,15-diazoniadecacyclo[33.6.2.215,22.225,28.229,32.13,7.19,13.06,10.016,21.036,41]henpentaconta-1(42),3(51),4,6,9,11,13(50),15(49),16,18,20,22(48),25,27,29,31,35(43),36,38,40,44,46-docosaene?
23,34-diaza-1,15-diazoniadecacyclo[33.6.2.215,22.225,28.229,32.13,7.19,13.06,10.016,21.036,41]henpentaconta-1(42),3(51),4,6,9,11,13(50),15(49),16,18,20,22(48),25,27,29,31,35(43),36,38,40,44,46-docosaene has a molecular weight of 658.85 g/mol, XLogP of 9.44, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 23,34-diaza-1,15-diazoniadecacyclo[33.6.2.215,22.225,28.229,32.13,7.19,13.06,10.016,21.036,41]henpentaconta-1(42),3(51),4,6,9,11,13(50),15(49),16,18,20,22(48),25,27,29,31,35(43),36,38,40,44,46-docosaene is sourced from PubChem (CID 10581513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).