25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,17,19,21,23-dodecaene

C24H18N4 — CID 67843295

IUPAC25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,17,19,21,23-dodecaene
SMILESC1=CC2=NC1=CC1=NC(=CC3CC=C(C=c4ccc([nH]4)=C2)N3)c2ccccc21
InChIInChI=1S/C24H18N4/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/h1-9,11-14,20,25,27H,10H2
InChIKeyAHMJCXIZRYYMGZ-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.57
Rot. Bonds

About 25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,17,19,21,23-dodecaene

25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,17,19,21,23-dodecaene (PubChem CID 67843295) has the molecular formula C24H18N4 and a molecular weight of 362.44 g/mol. Its IUPAC name is 25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,17,19,21,23-dodecaene.

Molecular Properties

Compound Name25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,17,19,21,23-dodecaene
PubChem CID67843295
Molecular FormulaC24H18N4
Molecular Weight362.44 g/mol
Exact Mass362.15
IUPAC Name25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,17,19,21,23-dodecaene
SMILESC1=CC2=NC1=CC1=NC(=CC3CC=C(C=c4ccc([nH]4)=C2)N3)c2ccccc21
InChIInChI=1S/C24H18N4/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/h1-9,11-14,20,25,27H,10H2
InChIKeyAHMJCXIZRYYMGZ-UHFFFAOYSA-N
XLogP2.57
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.57
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-1(25),2,4,6(28),7,9,11,13,17,19,21,23-dodecaene 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-1(25),2,4,6(28),7,9,11,13,17,19,21,23-dodecaene?
The IUPAC name of 25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,17,19,21,23-dodecaene (CID 67843295) is 25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,17,19,21,23-dodecaene.
What is the SMILES notation for 25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,17,19,21,23-dodecaene?
The canonical SMILES for 25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,17,19,21,23-dodecaene is C1=CC2=NC1=CC1=NC(=CC3CC=C(C=c4ccc([nH]4)=C2)N3)c2ccccc21.
What is the InChIKey of 25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,17,19,21,23-dodecaene?
The InChIKey is AHMJCXIZRYYMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4/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/h1-9,11-14,20,25,27H,10H2.
What are the key properties of 25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,17,19,21,23-dodecaene?
25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11,13,17,19,21,23-dodecaene has a molecular weight of 362.44 g/mol, XLogP of 2.57, 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-1(25),2,4,6(28),7,9,11,13,17,19,21,23-dodecaene is sourced from PubChem (CID 67843295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).