1,19,19-trimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one

C26H31BN2O3 — CID 140838586

IUPAC1,19,19-trimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one
SMILESCC1(C)OB(c2ccc3c(ccn4c5c(c(=O)nc34)C3CCC5(C)C3(C)C)c2)OC1(C)C
InChIInChI=1S/C26H31BN2O3/c1-23(2)18-10-12-26(23,7)20-19(18)22(30)28-21-17-9-8-16(14-15(17)11-13-29(20)21)27-31-24(3,4)25(5,6)32-27/h8-9,11,13-14,18H,10,12H2,1-7H3
InChIKeyIDWYBVVYTRMWSC-UHFFFAOYSA-N
MW430.36 g/mol
LogP4.32
Rot. Bonds1

About 1,19,19-trimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one

1,19,19-trimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one (PubChem CID 140838586) has the molecular formula C26H31BN2O3 and a molecular weight of 430.36 g/mol. Its IUPAC name is 1,19,19-trimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one.

Molecular Properties

Compound Name1,19,19-trimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one
PubChem CID140838586
Molecular FormulaC26H31BN2O3
Molecular Weight430.36 g/mol
Exact Mass430.24
IUPAC Name1,19,19-trimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one
SMILESCC1(C)OB(c2ccc3c(ccn4c5c(c(=O)nc34)C3CCC5(C)C3(C)C)c2)OC1(C)C
InChIInChI=1S/C26H31BN2O3/c1-23(2)18-10-12-26(23,7)20-19(18)22(30)28-21-17-9-8-16(14-15(17)11-13-29(20)21)27-31-24(3,4)25(5,6)32-27/h8-9,11,13-14,18H,10,12H2,1-7H3
InChIKeyIDWYBVVYTRMWSC-UHFFFAOYSA-N
XLogP4.32
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 54.32
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 1,19,19-trimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,19,19-trimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one?
The IUPAC name of 1,19,19-trimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one (CID 140838586) is 1,19,19-trimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one.
What is the SMILES notation for 1,19,19-trimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one?
The canonical SMILES for 1,19,19-trimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one is CC1(C)OB(c2ccc3c(ccn4c5c(c(=O)nc34)C3CCC5(C)C3(C)C)c2)OC1(C)C.
What is the InChIKey of 1,19,19-trimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one?
The InChIKey is IDWYBVVYTRMWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BN2O3/c1-23(2)18-10-12-26(23,7)20-19(18)22(30)28-21-17-9-8-16(14-15(17)11-13-29(20)21)27-31-24(3,4)25(5,6)32-27/h8-9,11,13-14,18H,10,12H2,1-7H3.
What are the key properties of 1,19,19-trimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one?
1,19,19-trimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one has a molecular weight of 430.36 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,19,19-trimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6(11),7,9,12-hexaen-14-one is sourced from PubChem (CID 140838586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).