9,22-diazaoctacyclo[15.15.0.02,10.03,8.011,16.020,32.021,29.023,28]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene

C30H16N2 — CID 141398761

IUPAC9,22-diazaoctacyclo[15.15.0.02,10.03,8.011,16.020,32.021,29.023,28]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene
SMILESc1ccc2c(c1)=Nc1c=2ccc2c1ccc1c3ccccc3c3c(c21)=c1ccccc1=N3
InChIInChI=1S/C30H16N2/c1-2-9-21-17(7-1)19-13-16-23-20(14-15-22-18-8-3-5-11-25(18)31-29(22)23)27(19)28-24-10-4-6-12-26(24)32-30(21)28/h1-16H
InChIKeyHVYQOVGXWAKGLN-UHFFFAOYSA-N
MW404.47 g/mol
LogP6.25
Rot. Bonds

About 9,22-diazaoctacyclo[15.15.0.02,10.03,8.011,16.020,32.021,29.023,28]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene

9,22-diazaoctacyclo[15.15.0.02,10.03,8.011,16.020,32.021,29.023,28]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene (PubChem CID 141398761) has the molecular formula C30H16N2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 9,22-diazaoctacyclo[15.15.0.02,10.03,8.011,16.020,32.021,29.023,28]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene.

Molecular Properties

Compound Name9,22-diazaoctacyclo[15.15.0.02,10.03,8.011,16.020,32.021,29.023,28]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene
PubChem CID141398761
Molecular FormulaC30H16N2
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC Name9,22-diazaoctacyclo[15.15.0.02,10.03,8.011,16.020,32.021,29.023,28]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene
SMILESc1ccc2c(c1)=Nc1c=2ccc2c1ccc1c3ccccc3c3c(c21)=c1ccccc1=N3
InChIInChI=1S/C30H16N2/c1-2-9-21-17(7-1)19-13-16-23-20(14-15-22-18-8-3-5-11-25(18)31-29(22)23)27(19)28-24-10-4-6-12-26(24)32-30(21)28/h1-16H
InChIKeyHVYQOVGXWAKGLN-UHFFFAOYSA-N
XLogP6.25
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,22-diazaoctacyclo[15.15.0.02,10.03,8.011,16.020,32.021,29.023,28]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene with MolForge

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15-Azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(15),2,4,6,8,11,13-heptaene
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Frequently Asked Questions

What is the IUPAC name of 9,22-diazaoctacyclo[15.15.0.02,10.03,8.011,16.020,32.021,29.023,28]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene?
The IUPAC name of 9,22-diazaoctacyclo[15.15.0.02,10.03,8.011,16.020,32.021,29.023,28]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene (CID 141398761) is 9,22-diazaoctacyclo[15.15.0.02,10.03,8.011,16.020,32.021,29.023,28]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene.
What is the SMILES notation for 9,22-diazaoctacyclo[15.15.0.02,10.03,8.011,16.020,32.021,29.023,28]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene?
The canonical SMILES for 9,22-diazaoctacyclo[15.15.0.02,10.03,8.011,16.020,32.021,29.023,28]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene is c1ccc2c(c1)=Nc1c=2ccc2c1ccc1c3ccccc3c3c(c21)=c1ccccc1=N3.
What is the InChIKey of 9,22-diazaoctacyclo[15.15.0.02,10.03,8.011,16.020,32.021,29.023,28]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene?
The InChIKey is HVYQOVGXWAKGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N2/c1-2-9-21-17(7-1)19-13-16-23-20(14-15-22-18-8-3-5-11-25(18)31-29(22)23)27(19)28-24-10-4-6-12-26(24)32-30(21)28/h1-16H.
What are the key properties of 9,22-diazaoctacyclo[15.15.0.02,10.03,8.011,16.020,32.021,29.023,28]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene?
9,22-diazaoctacyclo[15.15.0.02,10.03,8.011,16.020,32.021,29.023,28]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene has a molecular weight of 404.47 g/mol, XLogP of 6.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,22-diazaoctacyclo[15.15.0.02,10.03,8.011,16.020,32.021,29.023,28]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene is sourced from PubChem (CID 141398761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).