3,14-diazahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1,3,5,7,9(23),10,12,14,16,18,20(24),21-dodecaene

C22H12N2 — CID 27930

IUPAC3,14-diazahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1,3,5,7,9(23),10,12,14,16,18,20(24),21-dodecaene
SMILESc1cnc2c(c1)cc1ccc3c4ncccc4cc4ccc2c1c43
InChIInChI=1S/C22H12N2/c1-3-15-11-13-5-8-18-20-14(12-16-4-2-10-24-22(16)18)6-7-17(19(13)20)21(15)23-9-1/h1-12H
InChIKeyNOTNAPGVLJPNRJ-UHFFFAOYSA-N
MW304.35 g/mol
LogP5.68
Rot. Bonds

About 3,14-diazahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1,3,5,7,9(23),10,12,14,16,18,20(24),21-dodecaene

3,14-diazahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1,3,5,7,9(23),10,12,14,16,18,20(24),21-dodecaene (PubChem CID 27930) has the molecular formula C22H12N2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3,14-diazahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1,3,5,7,9(23),10,12,14,16,18,20(24),21-dodecaene.

Molecular Properties

Compound Name3,14-diazahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1,3,5,7,9(23),10,12,14,16,18,20(24),21-dodecaene
PubChem CID27930
Molecular FormulaC22H12N2
Molecular Weight304.35 g/mol
Exact Mass304.10
IUPAC Name3,14-diazahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1,3,5,7,9(23),10,12,14,16,18,20(24),21-dodecaene
SMILESc1cnc2c(c1)cc1ccc3c4ncccc4cc4ccc2c1c43
InChIInChI=1S/C22H12N2/c1-3-15-11-13-5-8-18-20-14(12-16-4-2-10-24-22(16)18)6-7-17(19(13)20)21(15)23-9-1/h1-12H
InChIKeyNOTNAPGVLJPNRJ-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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,14-diazahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1,3,5,7,9(23),10,12,14,16,18,20(24),21-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,14-diazahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1,3,5,7,9(23),10,12,14,16,18,20(24),21-dodecaene?
The IUPAC name of 3,14-diazahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1,3,5,7,9(23),10,12,14,16,18,20(24),21-dodecaene (CID 27930) is 3,14-diazahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1,3,5,7,9(23),10,12,14,16,18,20(24),21-dodecaene.
What is the SMILES notation for 3,14-diazahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1,3,5,7,9(23),10,12,14,16,18,20(24),21-dodecaene?
The canonical SMILES for 3,14-diazahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1,3,5,7,9(23),10,12,14,16,18,20(24),21-dodecaene is c1cnc2c(c1)cc1ccc3c4ncccc4cc4ccc2c1c43.
What is the InChIKey of 3,14-diazahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1,3,5,7,9(23),10,12,14,16,18,20(24),21-dodecaene?
The InChIKey is NOTNAPGVLJPNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2/c1-3-15-11-13-5-8-18-20-14(12-16-4-2-10-24-22(16)18)6-7-17(19(13)20)21(15)23-9-1/h1-12H.
What are the key properties of 3,14-diazahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1,3,5,7,9(23),10,12,14,16,18,20(24),21-dodecaene?
3,14-diazahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1,3,5,7,9(23),10,12,14,16,18,20(24),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 3,14-diazahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1,3,5,7,9(23),10,12,14,16,18,20(24),21-dodecaene is sourced from PubChem (CID 27930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).