9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene

C33H19N — CID 91751532

IUPAC9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene
SMILESc1ccc2cc3cc4cc5cc6cc7cc8cnccc8cc7cc6cc5cc4cc3cc2c1
InChIInChI=1S/C33H19N/c1-2-4-21-8-24-11-27-14-30-16-31-17-32-18-33-19-34-6-5-22(33)9-25(32)12-28(31)15-29(30)13-26(27)10-23(24)7-20(21)3-1/h1-19H
InChIKeyUJCSRZDEPGLBFD-UHFFFAOYSA-N
MW429.52 g/mol
LogP9.15
Rot. Bonds

About 9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene

9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene (PubChem CID 91751532) has the molecular formula C33H19N and a molecular weight of 429.52 g/mol. Its IUPAC name is 9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene.

Molecular Properties

Compound Name9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene
PubChem CID91751532
Molecular FormulaC33H19N
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene
SMILESc1ccc2cc3cc4cc5cc6cc7cc8cnccc8cc7cc6cc5cc4cc3cc2c1
InChIInChI=1S/C33H19N/c1-2-4-21-8-24-11-27-14-30-16-31-17-32-18-33-19-34-6-5-22(33)9-25(32)12-28(31)15-29(30)13-26(27)10-23(24)7-20(21)3-1/h1-19H
InChIKeyUJCSRZDEPGLBFD-UHFFFAOYSA-N
XLogP9.15
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene?
The IUPAC name of 9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene (CID 91751532) is 9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene.
What is the SMILES notation for 9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene?
The canonical SMILES for 9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene is c1ccc2cc3cc4cc5cc6cc7cc8cnccc8cc7cc6cc5cc4cc3cc2c1.
What is the InChIKey of 9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene?
The InChIKey is UJCSRZDEPGLBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N/c1-2-4-21-8-24-11-27-14-30-16-31-17-32-18-33-19-34-6-5-22(33)9-25(32)12-28(31)15-29(30)13-26(27)10-23(24)7-20(21)3-1/h1-19H.
What are the key properties of 9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene?
9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene has a molecular weight of 429.52 g/mol, XLogP of 9.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene is sourced from PubChem (CID 91751532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).