1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene

C38H64N2+2 — CID 3012477

IUPAC1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene
SMILESc1cc2c[n+](c1)CCCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCC2
InChIInChI=1S/C38H64N2/c1-3-7-11-15-19-23-31-39-33-26-30-38(36-39)28-22-18-14-10-6-2-4-8-12-16-20-24-32-40-34-25-29-37(35-40)27-21-17-13-9-5-1/h25-26,29-30,33-36H,1-24,27-28,31-32H2/q+2
InChIKeyQGVTUVNUXZJECW-UHFFFAOYSA-N
MW548.94 g/mol
LogP10.42
Rot. Bonds

About 1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene

1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene (PubChem CID 3012477) has the molecular formula C38H64N2+2 and a molecular weight of 548.94 g/mol. Its IUPAC name is 1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene.

Molecular Properties

Compound Name1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene
PubChem CID3012477
Molecular FormulaC38H64N2+2
Molecular Weight548.94 g/mol
Exact Mass548.51
IUPAC Name1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene
SMILESc1cc2c[n+](c1)CCCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCC2
InChIInChI=1S/C38H64N2/c1-3-7-11-15-19-23-31-39-33-26-30-38(36-39)28-22-18-14-10-6-2-4-8-12-16-20-24-32-40-34-25-29-37(35-40)27-21-17-13-9-5-1/h25-26,29-30,33-36H,1-24,27-28,31-32H2/q+2
InChIKeyQGVTUVNUXZJECW-UHFFFAOYSA-N
XLogP10.42
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.94
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene?
The IUPAC name of 1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene (CID 3012477) is 1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene.
What is the SMILES notation for 1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene?
The canonical SMILES for 1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene is c1cc2c[n+](c1)CCCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCC2.
What is the InChIKey of 1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene?
The InChIKey is QGVTUVNUXZJECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64N2/c1-3-7-11-15-19-23-31-39-33-26-30-38(36-39)28-22-18-14-10-6-2-4-8-12-16-20-24-32-40-34-25-29-37(35-40)27-21-17-13-9-5-1/h25-26,29-30,33-36H,1-24,27-28,31-32H2/q+2.
What are the key properties of 1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene?
1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene has a molecular weight of 548.94 g/mol, XLogP of 10.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene is sourced from PubChem (CID 3012477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).