N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methylbenzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;phosphanyl-sulfanylidene-tritiophosphanium

C62H91B2N4O13P2S+ — CID 159859455

IUPACN'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methylbenzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;phosphanyl-sulfanylidene-tritiophosphanium
SMILESCC[C@@H](N(NC(=O)c1cccc(OC)c1C)C(=O)c1ccc(C(OC)OC)c(B2OC(C)(C)C(C)(C)O2)c1)C(C)(C)C.CC[C@@H](N(NC(=O)c1cccc(OC)c1C)C(=O)c1ccc(C=O)c(B2OC(C)(C)C(C)(C)O2)c1)C(C)(C)C.[3H][P+](P)=S
InChIInChI=1S/C32H47BN2O7.C30H41BN2O6.H2P2S/c1-13-26(30(3,4)5)35(34-27(36)22-15-14-16-25(38-10)20(22)2)28(37)21-17-18-23(29(39-11)40-12)24(19-21)33-41-31(6,7)32(8,9)42-33;1-11-25(28(3,4)5)33(32-26(35)22-13-12-14-24(37-10)19(22)2)27(36)20-15-16-21(18-34)23(17-20)31-38-29(6,7)30(8,9)39-31;1-2-3/h14-19,26,29H,13H2,1-12H3,(H,34,36);12-18,25H,11H2,1-10H3,(H,32,35);1H2/p+1/t26-;25-;/m11./s1/i/hT
InChIKeyJXNJAHFINZFBQF-GJSMYPRSSA-O
MW1218.07 g/mol
LogP10.85
Rot. Bonds16

About N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methylbenzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;phosphanyl-sulfanylidene-tritiophosphanium

N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methylbenzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;phosphanyl-sulfanylidene-tritiophosphanium (PubChem CID 159859455) has the molecular formula C62H91B2N4O13P2S+ and a molecular weight of 1218.07 g/mol. Its IUPAC name is N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methylbenzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;phosphanyl-sulfanylidene-tritiophosphanium.

Molecular Properties

Compound NameN'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methylbenzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;phosphanyl-sulfanylidene-tritiophosphanium
PubChem CID159859455
Molecular FormulaC62H91B2N4O13P2S+
Molecular Weight1218.07 g/mol
Exact Mass1217.60
IUPAC NameN'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methylbenzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;phosphanyl-sulfanylidene-tritiophosphanium
SMILESCC[C@@H](N(NC(=O)c1cccc(OC)c1C)C(=O)c1ccc(C(OC)OC)c(B2OC(C)(C)C(C)(C)O2)c1)C(C)(C)C.CC[C@@H](N(NC(=O)c1cccc(OC)c1C)C(=O)c1ccc(C=O)c(B2OC(C)(C)C(C)(C)O2)c1)C(C)(C)C.[3H][P+](P)=S
InChIInChI=1S/C32H47BN2O7.C30H41BN2O6.H2P2S/c1-13-26(30(3,4)5)35(34-27(36)22-15-14-16-25(38-10)20(22)2)28(37)21-17-18-23(29(39-11)40-12)24(19-21)33-41-31(6,7)32(8,9)42-33;1-11-25(28(3,4)5)33(32-26(35)22-13-12-14-24(37-10)19(22)2)27(36)20-15-16-21(18-34)23(17-20)31-38-29(6,7)30(8,9)39-31;1-2-3/h14-19,26,29H,13H2,1-12H3,(H,34,36);12-18,25H,11H2,1-10H3,(H,32,35);1H2/p+1/t26-;25-;/m11./s1/i/hT
InChIKeyJXNJAHFINZFBQF-GJSMYPRSSA-O
XLogP10.85
TPSA189.73 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.07
LogP ≤ 510.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methylbenzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;phosphanyl-sulfanylidene-tritiophosphanium?
The IUPAC name of N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methylbenzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;phosphanyl-sulfanylidene-tritiophosphanium (CID 159859455) is N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methylbenzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;phosphanyl-sulfanylidene-tritiophosphanium.
What is the SMILES notation for N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methylbenzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;phosphanyl-sulfanylidene-tritiophosphanium?
The canonical SMILES for N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methylbenzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;phosphanyl-sulfanylidene-tritiophosphanium is CC[C@@H](N(NC(=O)c1cccc(OC)c1C)C(=O)c1ccc(C(OC)OC)c(B2OC(C)(C)C(C)(C)O2)c1)C(C)(C)C.CC[C@@H](N(NC(=O)c1cccc(OC)c1C)C(=O)c1ccc(C=O)c(B2OC(C)(C)C(C)(C)O2)c1)C(C)(C)C.[3H][P+](P)=S.
What is the InChIKey of N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methylbenzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;phosphanyl-sulfanylidene-tritiophosphanium?
The InChIKey is JXNJAHFINZFBQF-GJSMYPRSSA-O. The full InChI is InChI=1S/C32H47BN2O7.C30H41BN2O6.H2P2S/c1-13-26(30(3,4)5)35(34-27(36)22-15-14-16-25(38-10)20(22)2)28(37)21-17-18-23(29(39-11)40-12)24(19-21)33-41-31(6,7)32(8,9)42-33;1-11-25(28(3,4)5)33(32-26(35)22-13-12-14-24(37-10)19(22)2)27(36)20-15-16-21(18-34)23(17-20)31-38-29(6,7)30(8,9)39-31;1-2-3/h14-19,26,29H,13H2,1-12H3,(H,34,36);12-18,25H,11H2,1-10H3,(H,32,35);1H2/p+1/t26-;25-;/m11./s1/i/hT.
What are the key properties of N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methylbenzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;phosphanyl-sulfanylidene-tritiophosphanium?
N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methylbenzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;phosphanyl-sulfanylidene-tritiophosphanium has a molecular weight of 1218.07 g/mol, XLogP of 10.85, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methylbenzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;phosphanyl-sulfanylidene-tritiophosphanium is sourced from PubChem (CID 159859455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).