3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene

C22H12N2 — CID 27931

IUPAC3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene
SMILESc1cnc2c(c1)cc1ccc3cc4cccnc4c4ccc2c1c34
InChIInChI=1S/C22H12N2/c1-3-15-11-13-5-6-14-12-16-4-2-10-24-22(16)18-8-7-17(19(13)20(14)18)21(15)23-9-1/h1-12H
InChIKeyFZCBKDCBHRBVNQ-UHFFFAOYSA-N
MW304.35 g/mol
LogP5.68
Rot. Bonds

About 3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene

3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene (PubChem CID 27931) has the molecular formula C22H12N2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene.

Molecular Properties

Compound Name3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene
PubChem CID27931
Molecular FormulaC22H12N2
Molecular Weight304.35 g/mol
Exact Mass304.10
IUPAC Name3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene
SMILESc1cnc2c(c1)cc1ccc3cc4cccnc4c4ccc2c1c34
InChIInChI=1S/C22H12N2/c1-3-15-11-13-5-6-14-12-16-4-2-10-24-22(16)18-8-7-17(19(13)20(14)18)21(15)23-9-1/h1-12H
InChIKeyFZCBKDCBHRBVNQ-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 3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene?
The IUPAC name of 3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene (CID 27931) is 3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene.
What is the SMILES notation for 3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene?
The canonical SMILES for 3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene is c1cnc2c(c1)cc1ccc3cc4cccnc4c4ccc2c1c34.
What is the InChIKey of 3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene?
The InChIKey is FZCBKDCBHRBVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2/c1-3-15-11-13-5-6-14-12-16-4-2-10-24-22(16)18-8-7-17(19(13)20(14)18)21(15)23-9-1/h1-12H.
What are the key properties of 3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene?
3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),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 3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene is sourced from PubChem (CID 27931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).