N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;(4-methylphenyl)sulfonyl-phosphanylphosphane

C63H86B2N4O15P2S — CID 158627886

IUPACN'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;(4-methylphenyl)sulfonyl-phosphanylphosphane
SMILESCOc1cccc(C(=O)NN(C(=O)c2ccc(C(OC)OC)c(B3OC(C)(C)C(C)(C)O3)c2)C(C)(C)C)c1C.COc1cccc(C(=O)NN(C(=O)c2ccc(C=O)c(B3OC(C)(C)C(C)(C)O3)c2)C(C)(C)C)c1C.Cc1ccc(S(=O)(=O)PP)cc1
InChIInChI=1S/C29H41BN2O7.C27H35BN2O6.C7H10O2P2S/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;1-17-20(11-10-12-22(17)34-9)23(32)29-30(25(2,3)4)24(33)18-13-14-19(16-31)21(15-18)28-35-26(5,6)27(7,8)36-28;1-6-2-4-7(5-3-6)12(8,9)11-10/h12-17,26H,1-11H3,(H,31,33);10-16H,1-9H3,(H,29,32);2-5,11H,10H2,1H3
InChIKeyHYUYRUSXUFBARV-UHFFFAOYSA-N
MW1255.03 g/mol
LogP10.03
Rot. Bonds14

About N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;(4-methylphenyl)sulfonyl-phosphanylphosphane

N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;(4-methylphenyl)sulfonyl-phosphanylphosphane (PubChem CID 158627886) has the molecular formula C63H86B2N4O15P2S and a molecular weight of 1255.03 g/mol. Its IUPAC name is N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;(4-methylphenyl)sulfonyl-phosphanylphosphane.

Molecular Properties

Compound NameN'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;(4-methylphenyl)sulfonyl-phosphanylphosphane
PubChem CID158627886
Molecular FormulaC63H86B2N4O15P2S
Molecular Weight1255.03 g/mol
Exact Mass1254.55
IUPAC NameN'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;(4-methylphenyl)sulfonyl-phosphanylphosphane
SMILESCOc1cccc(C(=O)NN(C(=O)c2ccc(C(OC)OC)c(B3OC(C)(C)C(C)(C)O3)c2)C(C)(C)C)c1C.COc1cccc(C(=O)NN(C(=O)c2ccc(C=O)c(B3OC(C)(C)C(C)(C)O3)c2)C(C)(C)C)c1C.Cc1ccc(S(=O)(=O)PP)cc1
InChIInChI=1S/C29H41BN2O7.C27H35BN2O6.C7H10O2P2S/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;1-17-20(11-10-12-22(17)34-9)23(32)29-30(25(2,3)4)24(33)18-13-14-19(16-31)21(15-18)28-35-26(5,6)27(7,8)36-28;1-6-2-4-7(5-3-6)12(8,9)11-10/h12-17,26H,1-11H3,(H,31,33);10-16H,1-9H3,(H,29,32);2-5,11H,10H2,1H3
InChIKeyHYUYRUSXUFBARV-UHFFFAOYSA-N
XLogP10.03
TPSA223.87 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.03
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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'}

Analyze N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;(4-methylphenyl)sulfonyl-phosphanylphosphane with MolForge

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Related Compounds

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
N'-tert-butyl-N'-[3-(dibromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide
CID 140887110
N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide
CID 140707543
N'-tert-butyl-N'-(3,4-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 22400604
N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide
CID 131746789
[4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid
CID 145046550
N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2-sulfanyl-2,3,1-benzodiazaborinine-7-carbohydrazide
CID 145046567
bis([3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylphenyl]boronic acid);N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methyl-N'-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide;methane
CID 159839822
N'-benzoyl-N'-tert-butyl-2-methoxybenzohydrazide
CID 23164410
[3-[[(3-borono-5-methylbenzoyl)amino]-[(3R)-2,2-dimethylpentan-3-yl]carbamoyl]-5-methylphenyl]boronic acid;[4-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]phenyl]boronic acid;N'-(2,2-dimethylhexan-3-yl)-2-methyl-N'-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methyl-N'-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide
CID 159679555
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dimethoxybenzohydrazide
CID 101134353
N'-tert-butyl-2-iodo-N'-(3-iodo-5-methylbenzoyl)-3-methoxybenzohydrazide
CID 118012187

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;(4-methylphenyl)sulfonyl-phosphanylphosphane?
The IUPAC name of N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;(4-methylphenyl)sulfonyl-phosphanylphosphane (CID 158627886) is N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;(4-methylphenyl)sulfonyl-phosphanylphosphane.
What is the SMILES notation for N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;(4-methylphenyl)sulfonyl-phosphanylphosphane?
The canonical SMILES for N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;(4-methylphenyl)sulfonyl-phosphanylphosphane is COc1cccc(C(=O)NN(C(=O)c2ccc(C(OC)OC)c(B3OC(C)(C)C(C)(C)O3)c2)C(C)(C)C)c1C.COc1cccc(C(=O)NN(C(=O)c2ccc(C=O)c(B3OC(C)(C)C(C)(C)O3)c2)C(C)(C)C)c1C.Cc1ccc(S(=O)(=O)PP)cc1.
What is the InChIKey of N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;(4-methylphenyl)sulfonyl-phosphanylphosphane?
The InChIKey is HYUYRUSXUFBARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41BN2O7.C27H35BN2O6.C7H10O2P2S/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;1-17-20(11-10-12-22(17)34-9)23(32)29-30(25(2,3)4)24(33)18-13-14-19(16-31)21(15-18)28-35-26(5,6)27(7,8)36-28;1-6-2-4-7(5-3-6)12(8,9)11-10/h12-17,26H,1-11H3,(H,31,33);10-16H,1-9H3,(H,29,32);2-5,11H,10H2,1H3.
What are the key properties of N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;(4-methylphenyl)sulfonyl-phosphanylphosphane?
N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;(4-methylphenyl)sulfonyl-phosphanylphosphane has a molecular weight of 1255.03 g/mol, XLogP of 10.03, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;(4-methylphenyl)sulfonyl-phosphanylphosphane is sourced from PubChem (CID 158627886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).