5,10-dibromo-15-(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(18),14,16-nonaene

C24H20BBr2NO2 — CID 140865961

IUPAC5,10-dibromo-15-(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(18),14,16-nonaene
SMILESCC1(C)OB(c2ccc3c(c2)c2cc(Br)cc4c5cc(Br)ccc5n3c42)OC1(C)C
InChIInChI=1S/C24H20BBr2NO2/c1-23(2)24(3,4)30-25(29-23)13-5-7-20-16(9-13)18-11-15(27)12-19-17-10-14(26)6-8-21(17)28(20)22(18)19/h5-12H,1-4H3
InChIKeyJVHZTEWGOGLZJA-UHFFFAOYSA-N
MW525.05 g/mol
LogP6.66
Rot. Bonds1

About 5,10-dibromo-15-(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(18),14,16-nonaene

5,10-dibromo-15-(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(18),14,16-nonaene (PubChem CID 140865961) has the molecular formula C24H20BBr2NO2 and a molecular weight of 525.05 g/mol. Its IUPAC name is 5,10-dibromo-15-(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(18),14,16-nonaene.

Molecular Properties

Compound Name5,10-dibromo-15-(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(18),14,16-nonaene
PubChem CID140865961
Molecular FormulaC24H20BBr2NO2
Molecular Weight525.05 g/mol
Exact Mass523.00
IUPAC Name5,10-dibromo-15-(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(18),14,16-nonaene
SMILESCC1(C)OB(c2ccc3c(c2)c2cc(Br)cc4c5cc(Br)ccc5n3c42)OC1(C)C
InChIInChI=1S/C24H20BBr2NO2/c1-23(2)24(3,4)30-25(29-23)13-5-7-20-16(9-13)18-11-15(27)12-19-17-10-14(26)6-8-21(17)28(20)22(18)19/h5-12H,1-4H3
InChIKeyJVHZTEWGOGLZJA-UHFFFAOYSA-N
XLogP6.66
TPSA22.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,10-dibromo-15-(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(18),14,16-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,10-dibromo-15-(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(18),14,16-nonaene?
The IUPAC name of 5,10-dibromo-15-(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(18),14,16-nonaene (CID 140865961) is 5,10-dibromo-15-(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(18),14,16-nonaene.
What is the SMILES notation for 5,10-dibromo-15-(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(18),14,16-nonaene?
The canonical SMILES for 5,10-dibromo-15-(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(18),14,16-nonaene is CC1(C)OB(c2ccc3c(c2)c2cc(Br)cc4c5cc(Br)ccc5n3c42)OC1(C)C.
What is the InChIKey of 5,10-dibromo-15-(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(18),14,16-nonaene?
The InChIKey is JVHZTEWGOGLZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BBr2NO2/c1-23(2)24(3,4)30-25(29-23)13-5-7-20-16(9-13)18-11-15(27)12-19-17-10-14(26)6-8-21(17)28(20)22(18)19/h5-12H,1-4H3.
What are the key properties of 5,10-dibromo-15-(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(18),14,16-nonaene?
5,10-dibromo-15-(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(18),14,16-nonaene has a molecular weight of 525.05 g/mol, XLogP of 6.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dibromo-15-(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(18),14,16-nonaene is sourced from PubChem (CID 140865961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).