N,N'-dimethyl-N,N'-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tridecanediamide

C39H60B2N2O6 — CID 177441110

IUPACN,N'-dimethyl-N,N'-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tridecanediamide
SMILESCN(C(=O)CCCCCCCCCCCC(=O)N(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C39H60B2N2O6/c1-36(2)37(3,4)47-40(46-36)30-22-20-24-32(28-30)42(9)34(44)26-18-16-14-12-11-13-15-17-19-27-35(45)43(10)33-25-21-23-31(29-33)41-48-38(5,6)39(7,8)49-41/h20-25,28-29H,11-19,26-27H2,1-10H3
InChIKeyLUWUPPSSTJRTSY-UHFFFAOYSA-N
MW674.54 g/mol
LogP7.20
Rot. Bonds16

About N,N'-dimethyl-N,N'-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tridecanediamide

N,N'-dimethyl-N,N'-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tridecanediamide (PubChem CID 177441110) has the molecular formula C39H60B2N2O6 and a molecular weight of 674.54 g/mol. Its IUPAC name is N,N'-dimethyl-N,N'-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tridecanediamide.

Molecular Properties

Compound NameN,N'-dimethyl-N,N'-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tridecanediamide
PubChem CID177441110
Molecular FormulaC39H60B2N2O6
Molecular Weight674.54 g/mol
Exact Mass674.46
IUPAC NameN,N'-dimethyl-N,N'-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tridecanediamide
SMILESCN(C(=O)CCCCCCCCCCCC(=O)N(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C39H60B2N2O6/c1-36(2)37(3,4)47-40(46-36)30-22-20-24-32(28-30)42(9)34(44)26-18-16-14-12-11-13-15-17-19-27-35(45)43(10)33-25-21-23-31(29-33)41-48-38(5,6)39(7,8)49-41/h20-25,28-29H,11-19,26-27H2,1-10H3
InChIKeyLUWUPPSSTJRTSY-UHFFFAOYSA-N
XLogP7.20
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.54
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N,N'-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tridecanediamide?
The IUPAC name of N,N'-dimethyl-N,N'-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tridecanediamide (CID 177441110) is N,N'-dimethyl-N,N'-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tridecanediamide.
What is the SMILES notation for N,N'-dimethyl-N,N'-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tridecanediamide?
The canonical SMILES for N,N'-dimethyl-N,N'-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tridecanediamide is CN(C(=O)CCCCCCCCCCCC(=O)N(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N,N'-dimethyl-N,N'-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tridecanediamide?
The InChIKey is LUWUPPSSTJRTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60B2N2O6/c1-36(2)37(3,4)47-40(46-36)30-22-20-24-32(28-30)42(9)34(44)26-18-16-14-12-11-13-15-17-19-27-35(45)43(10)33-25-21-23-31(29-33)41-48-38(5,6)39(7,8)49-41/h20-25,28-29H,11-19,26-27H2,1-10H3.
What are the key properties of N,N'-dimethyl-N,N'-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tridecanediamide?
N,N'-dimethyl-N,N'-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tridecanediamide has a molecular weight of 674.54 g/mol, XLogP of 7.20, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N,N'-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tridecanediamide is sourced from PubChem (CID 177441110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).