4,14-di(propan-2-yl)-9,19-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone

C38H42B2N2O8 — CID 122389615

IUPAC4,14-di(propan-2-yl)-9,19-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone
SMILESCC(C)n1c(=O)c2cc3c(B4OC(C)(C)C(C)(C)O4)cc4c5c(=O)n(C(C)C)c(=O)c5cc5c(B6OC(C)(C)C(C)(C)O6)cc(c2c1=O)c3c54
InChIInChI=1S/C38H42B2N2O8/c1-17(2)41-31(43)23-13-19-26(40-49-37(9,10)38(11,12)50-40)16-22-28-20(14-24-30(22)34(46)42(18(3)4)32(24)44)25(15-21(27(19)28)29(23)33(41)45)39-47-35(5,6)36(7,8)48-39/h13-18H,1-12H3
InChIKeyGPIWUCCWLMNSHC-UHFFFAOYSA-N
MW676.38 g/mol
LogP4.57
Rot. Bonds4

About 4,14-di(propan-2-yl)-9,19-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone

4,14-di(propan-2-yl)-9,19-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone (PubChem CID 122389615) has the molecular formula C38H42B2N2O8 and a molecular weight of 676.38 g/mol. Its IUPAC name is 4,14-di(propan-2-yl)-9,19-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone.

Molecular Properties

Compound Name4,14-di(propan-2-yl)-9,19-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone
PubChem CID122389615
Molecular FormulaC38H42B2N2O8
Molecular Weight676.38 g/mol
Exact Mass676.31
IUPAC Name4,14-di(propan-2-yl)-9,19-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone
SMILESCC(C)n1c(=O)c2cc3c(B4OC(C)(C)C(C)(C)O4)cc4c5c(=O)n(C(C)C)c(=O)c5cc5c(B6OC(C)(C)C(C)(C)O6)cc(c2c1=O)c3c54
InChIInChI=1S/C38H42B2N2O8/c1-17(2)41-31(43)23-13-19-26(40-49-37(9,10)38(11,12)50-40)16-22-28-20(14-24-30(22)34(46)42(18(3)4)32(24)44)25(15-21(27(19)28)29(23)33(41)45)39-47-35(5,6)36(7,8)48-39/h13-18H,1-12H3
InChIKeyGPIWUCCWLMNSHC-UHFFFAOYSA-N
XLogP4.57
TPSA115.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.38
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4,14-di(propan-2-yl)-9,19-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,14-di(propan-2-yl)-9,19-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone?
The IUPAC name of 4,14-di(propan-2-yl)-9,19-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone (CID 122389615) is 4,14-di(propan-2-yl)-9,19-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone.
What is the SMILES notation for 4,14-di(propan-2-yl)-9,19-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone?
The canonical SMILES for 4,14-di(propan-2-yl)-9,19-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone is CC(C)n1c(=O)c2cc3c(B4OC(C)(C)C(C)(C)O4)cc4c5c(=O)n(C(C)C)c(=O)c5cc5c(B6OC(C)(C)C(C)(C)O6)cc(c2c1=O)c3c54.
What is the InChIKey of 4,14-di(propan-2-yl)-9,19-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone?
The InChIKey is GPIWUCCWLMNSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42B2N2O8/c1-17(2)41-31(43)23-13-19-26(40-49-37(9,10)38(11,12)50-40)16-22-28-20(14-24-30(22)34(46)42(18(3)4)32(24)44)25(15-21(27(19)28)29(23)33(41)45)39-47-35(5,6)36(7,8)48-39/h13-18H,1-12H3.
What are the key properties of 4,14-di(propan-2-yl)-9,19-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone?
4,14-di(propan-2-yl)-9,19-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone has a molecular weight of 676.38 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,14-di(propan-2-yl)-9,19-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone is sourced from PubChem (CID 122389615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).