25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-2,4,6(28),7,9,11,13(26),14,16,20,22-undecaene

C24H20N4 — CID 54542789

IUPAC25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-2,4,6(28),7,9,11,13(26),14,16,20,22-undecaene
SMILESC1=CC2C3C=C4C=CC(=N4)C=c4ccc([nH]4)=CC4=NC(=CC(N3)C2C=C1)C=C4
InChIInChI=1S/C24H20N4/c1-2-4-22-21(3-1)23-13-19-9-7-17(26-19)11-15-5-6-16(25-15)12-18-8-10-20(27-18)14-24(22)28-23/h1-14,21-25,28H
InChIKeyDYIWNMYIQQHFLP-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.08
Rot. Bonds

About 25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-2,4,6(28),7,9,11,13(26),14,16,20,22-undecaene

25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-2,4,6(28),7,9,11,13(26),14,16,20,22-undecaene (PubChem CID 54542789) has the molecular formula C24H20N4 and a molecular weight of 364.45 g/mol. Its IUPAC name is 25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-2,4,6(28),7,9,11,13(26),14,16,20,22-undecaene.

Molecular Properties

Compound Name25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-2,4,6(28),7,9,11,13(26),14,16,20,22-undecaene
PubChem CID54542789
Molecular FormulaC24H20N4
Molecular Weight364.45 g/mol
Exact Mass364.17
IUPAC Name25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-2,4,6(28),7,9,11,13(26),14,16,20,22-undecaene
SMILESC1=CC2C3C=C4C=CC(=N4)C=c4ccc([nH]4)=CC4=NC(=CC(N3)C2C=C1)C=C4
InChIInChI=1S/C24H20N4/c1-2-4-22-21(3-1)23-13-19-9-7-17(26-19)11-15-5-6-16(25-15)12-18-8-10-20(27-18)14-24(22)28-23/h1-14,21-25,28H
InChIKeyDYIWNMYIQQHFLP-UHFFFAOYSA-N
XLogP2.08
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-2,4,6(28),7,9,11,13(26),14,16,20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-2,4,6(28),7,9,11,13(26),14,16,20,22-undecaene?
The IUPAC name of 25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-2,4,6(28),7,9,11,13(26),14,16,20,22-undecaene (CID 54542789) is 25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-2,4,6(28),7,9,11,13(26),14,16,20,22-undecaene.
What is the SMILES notation for 25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-2,4,6(28),7,9,11,13(26),14,16,20,22-undecaene?
The canonical SMILES for 25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-2,4,6(28),7,9,11,13(26),14,16,20,22-undecaene is C1=CC2C3C=C4C=CC(=N4)C=c4ccc([nH]4)=CC4=NC(=CC(N3)C2C=C1)C=C4.
What is the InChIKey of 25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-2,4,6(28),7,9,11,13(26),14,16,20,22-undecaene?
The InChIKey is DYIWNMYIQQHFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4/c1-2-4-22-21(3-1)23-13-19-9-7-17(26-19)11-15-5-6-16(25-15)12-18-8-10-20(27-18)14-24(22)28-23/h1-14,21-25,28H.
What are the key properties of 25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-2,4,6(28),7,9,11,13(26),14,16,20,22-undecaene?
25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-2,4,6(28),7,9,11,13(26),14,16,20,22-undecaene has a molecular weight of 364.45 g/mol, XLogP of 2.08, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-2,4,6(28),7,9,11,13(26),14,16,20,22-undecaene is sourced from PubChem (CID 54542789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).