6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene

C22H10N4 — CID 88931000

IUPAC6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
SMILESc1nc2ccc3c4ccc5ncnc6ccc(c7ccc(n1)c2c37)c4c56
InChIInChI=1S/C22H10N4/c1-5-15-21-16(24-9-23-15)7-3-13-14-4-8-18-22-17(25-10-26-18)6-2-12(20(14)22)11(1)19(13)21/h1-10H
InChIKeyHKSDBHTZRAKKEF-UHFFFAOYSA-N
MW330.35 g/mol
LogP5.06
Rot. Bonds

About 6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene

6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene (PubChem CID 88931000) has the molecular formula C22H10N4 and a molecular weight of 330.35 g/mol. Its IUPAC name is 6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene.

Molecular Properties

Compound Name6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
PubChem CID88931000
Molecular FormulaC22H10N4
Molecular Weight330.35 g/mol
Exact Mass330.09
IUPAC Name6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
SMILESc1nc2ccc3c4ccc5ncnc6ccc(c7ccc(n1)c2c37)c4c56
InChIInChI=1S/C22H10N4/c1-5-15-21-16(24-9-23-15)7-3-13-14-4-8-18-22-17(25-10-26-18)6-2-12(20(14)22)11(1)19(13)21/h1-10H
InChIKeyHKSDBHTZRAKKEF-UHFFFAOYSA-N
XLogP5.06
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.35
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene?
The IUPAC name of 6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene (CID 88931000) is 6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene.
What is the SMILES notation for 6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene?
The canonical SMILES for 6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene is c1nc2ccc3c4ccc5ncnc6ccc(c7ccc(n1)c2c37)c4c56.
What is the InChIKey of 6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene?
The InChIKey is HKSDBHTZRAKKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10N4/c1-5-15-21-16(24-9-23-15)7-3-13-14-4-8-18-22-17(25-10-26-18)6-2-12(20(14)22)11(1)19(13)21/h1-10H.
What are the key properties of 6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene?
6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene has a molecular weight of 330.35 g/mol, XLogP of 5.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene is sourced from PubChem (CID 88931000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).