4,5,10,11-tetrakis-decoxy-15,17,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene

C59H91N3O4 — CID 102327742

IUPAC4,5,10,11-tetrakis-decoxy-15,17,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene
SMILESCCCCCCCCCCOc1cc2c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc3c3nc4ncccc4nc3c2cc1OCCCCCCCCCC
InChIInChI=1S/C59H91N3O4/c1-5-9-13-17-21-25-29-33-40-63-53-44-48-49-45-54(64-41-34-30-26-22-18-14-10-6-2)56(66-43-36-32-28-24-20-16-12-8-4)47-51(49)58-57(61-52-38-37-39-60-59(52)62-58)50(48)46-55(53)65-42-35-31-27-23-19-15-11-7-3/h37-39,44-47H,5-36,40-43H2,1-4H3
InChIKeyLVVSDAQHYWMGTG-UHFFFAOYSA-N
MW906.39 g/mol
LogP18.56
Rot. Bonds40

About 4,5,10,11-tetrakis-decoxy-15,17,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene

4,5,10,11-tetrakis-decoxy-15,17,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene (PubChem CID 102327742) has the molecular formula C59H91N3O4 and a molecular weight of 906.39 g/mol. Its IUPAC name is 4,5,10,11-tetrakis-decoxy-15,17,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene.

Molecular Properties

Compound Name4,5,10,11-tetrakis-decoxy-15,17,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene
PubChem CID102327742
Molecular FormulaC59H91N3O4
Molecular Weight906.39 g/mol
Exact Mass905.70
IUPAC Name4,5,10,11-tetrakis-decoxy-15,17,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene
SMILESCCCCCCCCCCOc1cc2c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc3c3nc4ncccc4nc3c2cc1OCCCCCCCCCC
InChIInChI=1S/C59H91N3O4/c1-5-9-13-17-21-25-29-33-40-63-53-44-48-49-45-54(64-41-34-30-26-22-18-14-10-6-2)56(66-43-36-32-28-24-20-16-12-8-4)47-51(49)58-57(61-52-38-37-39-60-59(52)62-58)50(48)46-55(53)65-42-35-31-27-23-19-15-11-7-3/h37-39,44-47H,5-36,40-43H2,1-4H3
InChIKeyLVVSDAQHYWMGTG-UHFFFAOYSA-N
XLogP18.56
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.39
LogP ≤ 518.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4,5,10,11-tetrakis-decoxy-15,17,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,10,11-tetrakis-decoxy-15,17,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene?
The IUPAC name of 4,5,10,11-tetrakis-decoxy-15,17,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene (CID 102327742) is 4,5,10,11-tetrakis-decoxy-15,17,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene.
What is the SMILES notation for 4,5,10,11-tetrakis-decoxy-15,17,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene?
The canonical SMILES for 4,5,10,11-tetrakis-decoxy-15,17,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene is CCCCCCCCCCOc1cc2c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc3c3nc4ncccc4nc3c2cc1OCCCCCCCCCC.
What is the InChIKey of 4,5,10,11-tetrakis-decoxy-15,17,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene?
The InChIKey is LVVSDAQHYWMGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H91N3O4/c1-5-9-13-17-21-25-29-33-40-63-53-44-48-49-45-54(64-41-34-30-26-22-18-14-10-6-2)56(66-43-36-32-28-24-20-16-12-8-4)47-51(49)58-57(61-52-38-37-39-60-59(52)62-58)50(48)46-55(53)65-42-35-31-27-23-19-15-11-7-3/h37-39,44-47H,5-36,40-43H2,1-4H3.
What are the key properties of 4,5,10,11-tetrakis-decoxy-15,17,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene?
4,5,10,11-tetrakis-decoxy-15,17,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene has a molecular weight of 906.39 g/mol, XLogP of 18.56, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,10,11-tetrakis-decoxy-15,17,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene is sourced from PubChem (CID 102327742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).