18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile

C44H52N10O2 — CID 132565096

IUPAC18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile
SMILESCCCCCCCCCCCCOc1cc2nc3c4nc(C#N)c(C#N)nc4c4nc(C#N)c(C#N)nc4c3nc2cc1OCCCCCCCCCCCC
InChIInChI=1S/C44H52N10O2/c1-3-5-7-9-11-13-15-17-19-21-23-55-37-25-31-32(26-38(37)56-24-22-20-18-16-14-12-10-8-6-4-2)50-40-39(49-31)41-43(53-35(29-47)33(27-45)51-41)44-42(40)52-34(28-46)36(30-48)54-44/h25-26H,3-24H2,1-2H3
InChIKeyPUVZTNIKUKRNFS-UHFFFAOYSA-N
MW752.97 g/mol
LogP10.76
Rot. Bonds24

About 18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile

18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile (PubChem CID 132565096) has the molecular formula C44H52N10O2 and a molecular weight of 752.97 g/mol. Its IUPAC name is 18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile.

Molecular Properties

Compound Name18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile
PubChem CID132565096
Molecular FormulaC44H52N10O2
Molecular Weight752.97 g/mol
Exact Mass752.43
IUPAC Name18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile
SMILESCCCCCCCCCCCCOc1cc2nc3c4nc(C#N)c(C#N)nc4c4nc(C#N)c(C#N)nc4c3nc2cc1OCCCCCCCCCCCC
InChIInChI=1S/C44H52N10O2/c1-3-5-7-9-11-13-15-17-19-21-23-55-37-25-31-32(26-38(37)56-24-22-20-18-16-14-12-10-8-6-4-2)50-40-39(49-31)41-43(53-35(29-47)33(27-45)51-41)44-42(40)52-34(28-46)36(30-48)54-44/h25-26H,3-24H2,1-2H3
InChIKeyPUVZTNIKUKRNFS-UHFFFAOYSA-N
XLogP10.76
TPSA190.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.97
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
CID 86222385
11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline
CID 101484638
5,8,11,26,29,32-hexakis-decoxy-17,20-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25(34),26,28,30,32-heptadecaene-18,19-dicarbonitrile
CID 134876475
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
5,6-dioctoxy-1H-benzimidazole
CID 141137640
2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile
CID 100970420

Frequently Asked Questions

What is the IUPAC name of 18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile?
The IUPAC name of 18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile (CID 132565096) is 18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile.
What is the SMILES notation for 18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile?
The canonical SMILES for 18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile is CCCCCCCCCCCCOc1cc2nc3c4nc(C#N)c(C#N)nc4c4nc(C#N)c(C#N)nc4c3nc2cc1OCCCCCCCCCCCC.
What is the InChIKey of 18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile?
The InChIKey is PUVZTNIKUKRNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N10O2/c1-3-5-7-9-11-13-15-17-19-21-23-55-37-25-31-32(26-38(37)56-24-22-20-18-16-14-12-10-8-6-4-2)50-40-39(49-31)41-43(53-35(29-47)33(27-45)51-41)44-42(40)52-34(28-46)36(30-48)54-44/h25-26H,3-24H2,1-2H3.
What are the key properties of 18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile?
18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile has a molecular weight of 752.97 g/mol, XLogP of 10.76, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile is sourced from PubChem (CID 132565096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).