4,5,10,11-tetrahexoxy-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

C43H59N3O4 — CID 102327741

IUPAC4,5,10,11-tetrahexoxy-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
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3nc4ncccc4nc3c2cc1OCCCCCC
InChIInChI=1S/C43H59N3O4/c1-5-9-13-17-24-47-37-28-32-33-29-38(48-25-18-14-10-6-2)40(50-27-20-16-12-8-4)31-35(33)42-41(45-36-22-21-23-44-43(36)46-42)34(32)30-39(37)49-26-19-15-11-7-3/h21-23,28-31H,5-20,24-27H2,1-4H3
InChIKeySKQOYVCBNWZWOJ-UHFFFAOYSA-N
MW681.96 g/mol
LogP12.32
Rot. Bonds24

About 4,5,10,11-tetrahexoxy-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-tetrahexoxy-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 102327741) has the molecular formula C43H59N3O4 and a molecular weight of 681.96 g/mol. Its IUPAC name is 4,5,10,11-tetrahexoxy-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-tetrahexoxy-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 CID102327741
Molecular FormulaC43H59N3O4
Molecular Weight681.96 g/mol
Exact Mass681.45
IUPAC Name4,5,10,11-tetrahexoxy-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
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3nc4ncccc4nc3c2cc1OCCCCCC
InChIInChI=1S/C43H59N3O4/c1-5-9-13-17-24-47-37-28-32-33-29-38(48-25-18-14-10-6-2)40(50-27-20-16-12-8-4)31-35(33)42-41(45-36-22-21-23-44-43(36)46-42)34(32)30-39(37)49-26-19-15-11-7-3/h21-23,28-31H,5-20,24-27H2,1-4H3
InChIKeySKQOYVCBNWZWOJ-UHFFFAOYSA-N
XLogP12.32
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.96
LogP ≤ 512.32
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-tetrahexoxy-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-tetrahexoxy-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-tetrahexoxy-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 102327741) is 4,5,10,11-tetrahexoxy-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-tetrahexoxy-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-tetrahexoxy-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 CCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3nc4ncccc4nc3c2cc1OCCCCCC.
What is the InChIKey of 4,5,10,11-tetrahexoxy-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 SKQOYVCBNWZWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59N3O4/c1-5-9-13-17-24-47-37-28-32-33-29-38(48-25-18-14-10-6-2)40(50-27-20-16-12-8-4)31-35(33)42-41(45-36-22-21-23-44-43(36)46-42)34(32)30-39(37)49-26-19-15-11-7-3/h21-23,28-31H,5-20,24-27H2,1-4H3.
What are the key properties of 4,5,10,11-tetrahexoxy-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-tetrahexoxy-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 681.96 g/mol, XLogP of 12.32, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,10,11-tetrahexoxy-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 102327741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).