1,13-diazoniatricyclo[28.3.1.113,17]pentatriaconta-1(33),13,15,17(35),30(34),31-hexaen-18,28-diyne

C33H46N2+2 — CID 46231681

IUPAC1,13-diazoniatricyclo[28.3.1.113,17]pentatriaconta-1(33),13,15,17(35),30(34),31-hexaen-18,28-diyne
SMILESC1#Cc2ccc[n+](c2)CCCCCCCCCCC[n+]2cccc(c2)C#CCCCCCCCC1
InChIInChI=1S/C33H46N2/c1-2-5-9-13-17-23-33-25-21-29-35(31-33)27-19-15-11-7-3-6-10-14-18-26-34-28-20-24-32(30-34)22-16-12-8-4-1/h20-21,24-25,28-31H,1-15,18-19,26-27H2/q+2
InChIKeyXPSMUJLFWPJMFO-UHFFFAOYSA-N
MW470.75 g/mol
LogP7.31
Rot. Bonds

About 1,13-diazoniatricyclo[28.3.1.113,17]pentatriaconta-1(33),13,15,17(35),30(34),31-hexaen-18,28-diyne

1,13-diazoniatricyclo[28.3.1.113,17]pentatriaconta-1(33),13,15,17(35),30(34),31-hexaen-18,28-diyne (PubChem CID 46231681) has the molecular formula C33H46N2+2 and a molecular weight of 470.75 g/mol. Its IUPAC name is 1,13-diazoniatricyclo[28.3.1.113,17]pentatriaconta-1(33),13,15,17(35),30(34),31-hexaen-18,28-diyne.

Molecular Properties

Compound Name1,13-diazoniatricyclo[28.3.1.113,17]pentatriaconta-1(33),13,15,17(35),30(34),31-hexaen-18,28-diyne
PubChem CID46231681
Molecular FormulaC33H46N2+2
Molecular Weight470.75 g/mol
Exact Mass470.37
IUPAC Name1,13-diazoniatricyclo[28.3.1.113,17]pentatriaconta-1(33),13,15,17(35),30(34),31-hexaen-18,28-diyne
SMILESC1#Cc2ccc[n+](c2)CCCCCCCCCCC[n+]2cccc(c2)C#CCCCCCCCC1
InChIInChI=1S/C33H46N2/c1-2-5-9-13-17-23-33-25-21-29-35(31-33)27-19-15-11-7-3-6-10-14-18-26-34-28-20-24-32(30-34)22-16-12-8-4-1/h20-21,24-25,28-31H,1-15,18-19,26-27H2/q+2
InChIKeyXPSMUJLFWPJMFO-UHFFFAOYSA-N
XLogP7.31
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,13-diazoniatricyclo[28.3.1.113,17]pentatriaconta-1(33),13,15,17(35),30(34),31-hexaen-18,28-diyne?
The IUPAC name of 1,13-diazoniatricyclo[28.3.1.113,17]pentatriaconta-1(33),13,15,17(35),30(34),31-hexaen-18,28-diyne (CID 46231681) is 1,13-diazoniatricyclo[28.3.1.113,17]pentatriaconta-1(33),13,15,17(35),30(34),31-hexaen-18,28-diyne.
What is the SMILES notation for 1,13-diazoniatricyclo[28.3.1.113,17]pentatriaconta-1(33),13,15,17(35),30(34),31-hexaen-18,28-diyne?
The canonical SMILES for 1,13-diazoniatricyclo[28.3.1.113,17]pentatriaconta-1(33),13,15,17(35),30(34),31-hexaen-18,28-diyne is C1#Cc2ccc[n+](c2)CCCCCCCCCCC[n+]2cccc(c2)C#CCCCCCCCC1.
What is the InChIKey of 1,13-diazoniatricyclo[28.3.1.113,17]pentatriaconta-1(33),13,15,17(35),30(34),31-hexaen-18,28-diyne?
The InChIKey is XPSMUJLFWPJMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2/c1-2-5-9-13-17-23-33-25-21-29-35(31-33)27-19-15-11-7-3-6-10-14-18-26-34-28-20-24-32(30-34)22-16-12-8-4-1/h20-21,24-25,28-31H,1-15,18-19,26-27H2/q+2.
What are the key properties of 1,13-diazoniatricyclo[28.3.1.113,17]pentatriaconta-1(33),13,15,17(35),30(34),31-hexaen-18,28-diyne?
1,13-diazoniatricyclo[28.3.1.113,17]pentatriaconta-1(33),13,15,17(35),30(34),31-hexaen-18,28-diyne has a molecular weight of 470.75 g/mol, XLogP of 7.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,13-diazoniatricyclo[28.3.1.113,17]pentatriaconta-1(33),13,15,17(35),30(34),31-hexaen-18,28-diyne is sourced from PubChem (CID 46231681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).