5,12,19-tris(2-azidoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene

C30H33N9O6 — CID 53254613

IUPAC5,12,19-tris(2-azidoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
SMILESCOc1cc2c(cc1OCCN=[N+]=[N-])Cc1cc(OC)c(OCCN=[N+]=[N-])cc1Cc1cc(OC)c(OCCN=[N+]=[N-])cc1C2
InChIInChI=1S/C30H33N9O6/c1-40-25-13-19-10-23-17-29(44-8-5-35-38-32)27(42-3)15-21(23)12-24-18-30(45-9-6-36-39-33)26(41-2)14-20(24)11-22(19)16-28(25)43-7-4-34-37-31/h13-18H,4-12H2,1-3H3
InChIKeyXFMYICKOSYJYTC-UHFFFAOYSA-N
MW615.65 g/mol
LogP6.87
Rot. Bonds15

About 5,12,19-tris(2-azidoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene

5,12,19-tris(2-azidoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene (PubChem CID 53254613) has the molecular formula C30H33N9O6 and a molecular weight of 615.65 g/mol. Its IUPAC name is 5,12,19-tris(2-azidoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene.

Molecular Properties

Compound Name5,12,19-tris(2-azidoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
PubChem CID53254613
Molecular FormulaC30H33N9O6
Molecular Weight615.65 g/mol
Exact Mass615.26
IUPAC Name5,12,19-tris(2-azidoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
SMILESCOc1cc2c(cc1OCCN=[N+]=[N-])Cc1cc(OC)c(OCCN=[N+]=[N-])cc1Cc1cc(OC)c(OCCN=[N+]=[N-])cc1C2
InChIInChI=1S/C30H33N9O6/c1-40-25-13-19-10-23-17-29(44-8-5-35-38-32)27(42-3)15-21(23)12-24-18-30(45-9-6-36-39-33)26(41-2)14-20(24)11-22(19)16-28(25)43-7-4-34-37-31/h13-18H,4-12H2,1-3H3
InChIKeyXFMYICKOSYJYTC-UHFFFAOYSA-N
XLogP6.87
TPSA201.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.65
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 5,12,19-tris(2-azidoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,12,19-tris(2-azidoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
The IUPAC name of 5,12,19-tris(2-azidoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene (CID 53254613) is 5,12,19-tris(2-azidoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene.
What is the SMILES notation for 5,12,19-tris(2-azidoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
The canonical SMILES for 5,12,19-tris(2-azidoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene is COc1cc2c(cc1OCCN=[N+]=[N-])Cc1cc(OC)c(OCCN=[N+]=[N-])cc1Cc1cc(OC)c(OCCN=[N+]=[N-])cc1C2.
What is the InChIKey of 5,12,19-tris(2-azidoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
The InChIKey is XFMYICKOSYJYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O6/c1-40-25-13-19-10-23-17-29(44-8-5-35-38-32)27(42-3)15-21(23)12-24-18-30(45-9-6-36-39-33)26(41-2)14-20(24)11-22(19)16-28(25)43-7-4-34-37-31/h13-18H,4-12H2,1-3H3.
What are the key properties of 5,12,19-tris(2-azidoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
5,12,19-tris(2-azidoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene has a molecular weight of 615.65 g/mol, XLogP of 6.87, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12,19-tris(2-azidoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene is sourced from PubChem (CID 53254613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).