9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene

C22H12N2 — CID 171757256

IUPAC9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
SMILESc1ccc2c(c1)c1cccc3c4ccccc4c4ncnc2c4c13
InChIInChI=1S/C22H12N2/c1-3-8-17-13(6-1)15-10-5-11-16-14-7-2-4-9-18(14)22-20(19(15)16)21(17)23-12-24-22/h1-12H
InChIKeyZHFZPVVBDMCKHT-UHFFFAOYSA-N
MW304.35 g/mol
LogP5.68
Rot. Bonds

About 9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene

9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene (PubChem CID 171757256) has the molecular formula C22H12N2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene.

Molecular Properties

Compound Name9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
PubChem CID171757256
Molecular FormulaC22H12N2
Molecular Weight304.35 g/mol
Exact Mass304.10
IUPAC Name9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
SMILESc1ccc2c(c1)c1cccc3c4ccccc4c4ncnc2c4c13
InChIInChI=1S/C22H12N2/c1-3-8-17-13(6-1)15-10-5-11-16-14-7-2-4-9-18(14)22-20(19(15)16)21(17)23-12-24-22/h1-12H
InChIKeyZHFZPVVBDMCKHT-UHFFFAOYSA-N
XLogP5.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.35
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene?
The IUPAC name of 9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene (CID 171757256) is 9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene.
What is the SMILES notation for 9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene?
The canonical SMILES for 9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene is c1ccc2c(c1)c1cccc3c4ccccc4c4ncnc2c4c13.
What is the InChIKey of 9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene?
The InChIKey is ZHFZPVVBDMCKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2/c1-3-8-17-13(6-1)15-10-5-11-16-14-7-2-4-9-18(14)22-20(19(15)16)21(17)23-12-24-22/h1-12H.
What are the key properties of 9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene?
9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene has a molecular weight of 304.35 g/mol, XLogP of 5.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene is sourced from PubChem (CID 171757256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).