10-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C24H21BBrNO2 — CID 140865958

IUPAC10-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
SMILESCC1(C)OB(c2ccc3c(c2)c2cc(Br)cc4c5ccccc5n3c42)OC1(C)C
InChIInChI=1S/C24H21BBrNO2/c1-23(2)24(3,4)29-25(28-23)14-9-10-21-17(11-14)19-13-15(26)12-18-16-7-5-6-8-20(16)27(21)22(18)19/h5-13H,1-4H3
InChIKeyDCSUJVGBDJYVGV-UHFFFAOYSA-N
MW446.15 g/mol
LogP5.90
Rot. Bonds1

About 10-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

10-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 140865958) has the molecular formula C24H21BBrNO2 and a molecular weight of 446.15 g/mol. Its IUPAC name is 10-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

Compound Name10-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
PubChem CID140865958
Molecular FormulaC24H21BBrNO2
Molecular Weight446.15 g/mol
Exact Mass445.08
IUPAC Name10-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
SMILESCC1(C)OB(c2ccc3c(c2)c2cc(Br)cc4c5ccccc5n3c42)OC1(C)C
InChIInChI=1S/C24H21BBrNO2/c1-23(2)24(3,4)29-25(28-23)14-9-10-21-17(11-14)19-13-15(26)12-18-16-7-5-6-8-20(16)27(21)22(18)19/h5-13H,1-4H3
InChIKeyDCSUJVGBDJYVGV-UHFFFAOYSA-N
XLogP5.90
TPSA22.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.15
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The IUPAC name of 10-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 140865958) is 10-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.
What is the SMILES notation for 10-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The canonical SMILES for 10-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is CC1(C)OB(c2ccc3c(c2)c2cc(Br)cc4c5ccccc5n3c42)OC1(C)C.
What is the InChIKey of 10-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The InChIKey is DCSUJVGBDJYVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BBrNO2/c1-23(2)24(3,4)29-25(28-23)14-9-10-21-17(11-14)19-13-15(26)12-18-16-7-5-6-8-20(16)27(21)22(18)19/h5-13H,1-4H3.
What are the key properties of 10-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
10-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 446.15 g/mol, XLogP of 5.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 140865958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).