3,3,5,5-tetramethyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one

C25H31BN2O3 — CID 140838735

IUPAC3,3,5,5-tetramethyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one
SMILESCC1(C)CC(C)(C)c2c1c1ccccc1c1nc(=O)c(B3OC(C)(C)C(C)(C)O3)cn21
InChIInChI=1S/C25H31BN2O3/c1-22(2)14-23(3,4)19-18(22)15-11-9-10-12-16(15)20-27-21(29)17(13-28(19)20)26-30-24(5,6)25(7,8)31-26/h9-13H,14H2,1-8H3
InChIKeyDOTXOJHINVWCGY-UHFFFAOYSA-N
MW418.35 g/mol
LogP4.11
Rot. Bonds1

About 3,3,5,5-tetramethyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one

3,3,5,5-tetramethyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one (PubChem CID 140838735) has the molecular formula C25H31BN2O3 and a molecular weight of 418.35 g/mol. Its IUPAC name is 3,3,5,5-tetramethyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one.

Molecular Properties

Compound Name3,3,5,5-tetramethyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one
PubChem CID140838735
Molecular FormulaC25H31BN2O3
Molecular Weight418.35 g/mol
Exact Mass418.24
IUPAC Name3,3,5,5-tetramethyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one
SMILESCC1(C)CC(C)(C)c2c1c1ccccc1c1nc(=O)c(B3OC(C)(C)C(C)(C)O3)cn21
InChIInChI=1S/C25H31BN2O3/c1-22(2)14-23(3,4)19-18(22)15-11-9-10-12-16(15)20-27-21(29)17(13-28(19)20)26-30-24(5,6)25(7,8)31-26/h9-13H,14H2,1-8H3
InChIKeyDOTXOJHINVWCGY-UHFFFAOYSA-N
XLogP4.11
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3,5,5-tetramethyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetramethyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one?
The IUPAC name of 3,3,5,5-tetramethyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one (CID 140838735) is 3,3,5,5-tetramethyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one.
What is the SMILES notation for 3,3,5,5-tetramethyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one?
The canonical SMILES for 3,3,5,5-tetramethyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one is CC1(C)CC(C)(C)c2c1c1ccccc1c1nc(=O)c(B3OC(C)(C)C(C)(C)O3)cn21.
What is the InChIKey of 3,3,5,5-tetramethyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one?
The InChIKey is DOTXOJHINVWCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BN2O3/c1-22(2)14-23(3,4)19-18(22)15-11-9-10-12-16(15)20-27-21(29)17(13-28(19)20)26-30-24(5,6)25(7,8)31-26/h9-13H,14H2,1-8H3.
What are the key properties of 3,3,5,5-tetramethyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one?
3,3,5,5-tetramethyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one has a molecular weight of 418.35 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one is sourced from PubChem (CID 140838735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).