sodium;N'-tert-butyl-N'-[4-(dibromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;methanolate

C57H79B2Br2N4NaO13 — CID 158164217

IUPACsodium;N'-tert-butyl-N'-[4-(dibromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;methanolate
SMILESCOc1cccc(C(=O)NN(C(=O)c2ccc(C(Br)Br)c(B3OC(C)(C)C(C)(C)O3)c2)C(C)(C)C)c1C.COc1cccc(C(=O)NN(C(=O)c2ccc(C(OC)OC)c(B3OC(C)(C)C(C)(C)O3)c2)C(C)(C)C)c1C.C[O-].[Na+]
InChIInChI=1S/C29H41BN2O7.C27H35BBr2N2O5.CH3O.Na/c1-18-20(13-12-14-23(18)35-9)24(33)31-32(27(2,3)4)25(34)19-15-16-21(26(36-10)37-11)22(17-19)30-38-28(5,6)29(7,8)39-30;1-16-18(11-10-12-21(16)35-9)23(33)31-32(25(2,3)4)24(34)17-13-14-19(22(29)30)20(15-17)28-36-26(5,6)27(7,8)37-28;1-2;/h12-17,26H,1-11H3,(H,31,33);10-15,22H,1-9H3,(H,31,33);1H3;/q;;-1;+1
InChIKeyFWQKSOVIVWSHNT-UHFFFAOYSA-N
MW1232.70 g/mol
LogP5.84
Rot. Bonds12

About sodium;N'-tert-butyl-N'-[4-(dibromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;methanolate

sodium;N'-tert-butyl-N'-[4-(dibromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;methanolate (PubChem CID 158164217) has the molecular formula C57H79B2Br2N4NaO13 and a molecular weight of 1232.70 g/mol. Its IUPAC name is sodium;N'-tert-butyl-N'-[4-(dibromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;methanolate.

Molecular Properties

Compound Namesodium;N'-tert-butyl-N'-[4-(dibromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;methanolate
PubChem CID158164217
Molecular FormulaC57H79B2Br2N4NaO13
Molecular Weight1232.70 g/mol
Exact Mass1230.41
IUPAC Namesodium;N'-tert-butyl-N'-[4-(dibromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;methanolate
SMILESCOc1cccc(C(=O)NN(C(=O)c2ccc(C(Br)Br)c(B3OC(C)(C)C(C)(C)O3)c2)C(C)(C)C)c1C.COc1cccc(C(=O)NN(C(=O)c2ccc(C(OC)OC)c(B3OC(C)(C)C(C)(C)O3)c2)C(C)(C)C)c1C.C[O-].[Na+]
InChIInChI=1S/C29H41BN2O7.C27H35BBr2N2O5.CH3O.Na/c1-18-20(13-12-14-23(18)35-9)24(33)31-32(27(2,3)4)25(34)19-15-16-21(26(36-10)37-11)22(17-19)30-38-28(5,6)29(7,8)39-30;1-16-18(11-10-12-21(16)35-9)23(33)31-32(25(2,3)4)24(34)17-13-14-19(22(29)30)20(15-17)28-36-26(5,6)27(7,8)37-28;1-2;/h12-17,26H,1-11H3,(H,31,33);10-15,22H,1-9H3,(H,31,33);1H3;/q;;-1;+1
InChIKeyFWQKSOVIVWSHNT-UHFFFAOYSA-N
XLogP5.84
TPSA195.72 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.70
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;N'-tert-butyl-N'-[4-(dibromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;methanolate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;N'-tert-butyl-N'-[4-(dibromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;methanolate?
The IUPAC name of sodium;N'-tert-butyl-N'-[4-(dibromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;methanolate (CID 158164217) is sodium;N'-tert-butyl-N'-[4-(dibromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;methanolate.
What is the SMILES notation for sodium;N'-tert-butyl-N'-[4-(dibromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;methanolate?
The canonical SMILES for sodium;N'-tert-butyl-N'-[4-(dibromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;methanolate is COc1cccc(C(=O)NN(C(=O)c2ccc(C(Br)Br)c(B3OC(C)(C)C(C)(C)O3)c2)C(C)(C)C)c1C.COc1cccc(C(=O)NN(C(=O)c2ccc(C(OC)OC)c(B3OC(C)(C)C(C)(C)O3)c2)C(C)(C)C)c1C.C[O-].[Na+].
What is the InChIKey of sodium;N'-tert-butyl-N'-[4-(dibromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;methanolate?
The InChIKey is FWQKSOVIVWSHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41BN2O7.C27H35BBr2N2O5.CH3O.Na/c1-18-20(13-12-14-23(18)35-9)24(33)31-32(27(2,3)4)25(34)19-15-16-21(26(36-10)37-11)22(17-19)30-38-28(5,6)29(7,8)39-30;1-16-18(11-10-12-21(16)35-9)23(33)31-32(25(2,3)4)24(34)17-13-14-19(22(29)30)20(15-17)28-36-26(5,6)27(7,8)37-28;1-2;/h12-17,26H,1-11H3,(H,31,33);10-15,22H,1-9H3,(H,31,33);1H3;/q;;-1;+1.
What are the key properties of sodium;N'-tert-butyl-N'-[4-(dibromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;methanolate?
sodium;N'-tert-butyl-N'-[4-(dibromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;methanolate has a molecular weight of 1232.70 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N'-tert-butyl-N'-[4-(dibromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;methanolate is sourced from PubChem (CID 158164217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).