12,12,14,14-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one

C25H31BN2O3 — CID 140838457

IUPAC12,12,14,14-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one
SMILESCC1(C)CC(C)(C)c2c1c(=O)nc1c3ccc(B4OC(C)(C)C(C)(C)O4)cc3ccn21
InChIInChI=1S/C25H31BN2O3/c1-22(2)14-23(3,4)19-18(22)21(29)27-20-17-10-9-16(13-15(17)11-12-28(19)20)26-30-24(5,6)25(7,8)31-26/h9-13H,14H2,1-8H3
InChIKeyPHIXZMIIDKQFLP-UHFFFAOYSA-N
MW418.35 g/mol
LogP4.11
Rot. Bonds1

About 12,12,14,14-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one

12,12,14,14-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one (PubChem CID 140838457) has the molecular formula C25H31BN2O3 and a molecular weight of 418.35 g/mol. Its IUPAC name is 12,12,14,14-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one.

Molecular Properties

Compound Name12,12,14,14-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one
PubChem CID140838457
Molecular FormulaC25H31BN2O3
Molecular Weight418.35 g/mol
Exact Mass418.24
IUPAC Name12,12,14,14-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one
SMILESCC1(C)CC(C)(C)c2c1c(=O)nc1c3ccc(B4OC(C)(C)C(C)(C)O4)cc3ccn21
InChIInChI=1S/C25H31BN2O3/c1-22(2)14-23(3,4)19-18(22)21(29)27-20-17-10-9-16(13-15(17)11-12-28(19)20)26-30-24(5,6)25(7,8)31-26/h9-13H,14H2,1-8H3
InChIKeyPHIXZMIIDKQFLP-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 12,12,14,14-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12,14,14-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
The IUPAC name of 12,12,14,14-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one (CID 140838457) is 12,12,14,14-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one.
What is the SMILES notation for 12,12,14,14-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
The canonical SMILES for 12,12,14,14-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one is CC1(C)CC(C)(C)c2c1c(=O)nc1c3ccc(B4OC(C)(C)C(C)(C)O4)cc3ccn21.
What is the InChIKey of 12,12,14,14-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
The InChIKey is PHIXZMIIDKQFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BN2O3/c1-22(2)14-23(3,4)19-18(22)21(29)27-20-17-10-9-16(13-15(17)11-12-28(19)20)26-30-24(5,6)25(7,8)31-26/h9-13H,14H2,1-8H3.
What are the key properties of 12,12,14,14-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
12,12,14,14-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-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 12,12,14,14-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one is sourced from PubChem (CID 140838457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).