CID 71557698

C41H65BN3O14S — CID 71557698

IUPAC—
SMILESCC1(C)OB(c2cccc(COC(=O)N[C]3[CH][CH][C](CNC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCS)[CH]3)c2)OC1(C)C
InChIInChI=1S/C41H65BN3O14S/c1-40(2)41(3,4)59-42(58-40)35-7-5-6-34(28-35)32-57-39(48)45-36-9-8-33(29-36)30-43-38(47)31-44-37(46)10-11-49-12-13-50-14-15-51-16-17-52-18-19-53-20-21-54-22-23-55-24-25-56-26-27-60/h5-9,28-29,60H,10-27,30-32H2,1-4H3,(H,43,47)(H,44,46)(H,45,48)
InChIKeyBLBBIVRBIVQESV-UHFFFAOYSA-N
MW866.86 g/mol
LogP1.63
Rot. Bonds34

About CID 71557698

CID 71557698 (PubChem CID 71557698) has the molecular formula C41H65BN3O14S and a molecular weight of 866.86 g/mol.

Molecular Properties

Compound NameCID 71557698
PubChem CID71557698
Molecular FormulaC41H65BN3O14S
Molecular Weight866.86 g/mol
Exact Mass866.43
IUPAC Name—
SMILESCC1(C)OB(c2cccc(COC(=O)N[C]3[CH][CH][C](CNC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCS)[CH]3)c2)OC1(C)C
InChIInChI=1S/C41H65BN3O14S/c1-40(2)41(3,4)59-42(58-40)35-7-5-6-34(28-35)32-57-39(48)45-36-9-8-33(29-36)30-43-38(47)31-44-37(46)10-11-49-12-13-50-14-15-51-16-17-52-18-19-53-20-21-54-22-23-55-24-25-56-26-27-60/h5-9,28-29,60H,10-27,30-32H2,1-4H3,(H,43,47)(H,44,46)(H,45,48)
InChIKeyBLBBIVRBIVQESV-UHFFFAOYSA-N
XLogP1.63
TPSA188.83 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.86
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide
CID 66524077
3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[2-hydroxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propanamide
CID 177325847
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 168880515
benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 162725056
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl]carbamate
CID 170813729
[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid
CID 123676254
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 177477440
CID 71557379
CID 71557379
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 59299005
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate
CID 172638888
tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid
CID 68978955
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206

Frequently Asked Questions

What is the IUPAC name of CID 71557698?
The IUPAC name of CID 71557698 (CID 71557698) is not available.
What is the SMILES notation for CID 71557698?
The canonical SMILES for CID 71557698 is CC1(C)OB(c2cccc(COC(=O)N[C]3[CH][CH][C](CNC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCS)[CH]3)c2)OC1(C)C.
What is the InChIKey of CID 71557698?
The InChIKey is BLBBIVRBIVQESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H65BN3O14S/c1-40(2)41(3,4)59-42(58-40)35-7-5-6-34(28-35)32-57-39(48)45-36-9-8-33(29-36)30-43-38(47)31-44-37(46)10-11-49-12-13-50-14-15-51-16-17-52-18-19-53-20-21-54-22-23-55-24-25-56-26-27-60/h5-9,28-29,60H,10-27,30-32H2,1-4H3,(H,43,47)(H,44,46)(H,45,48).
What are the key properties of CID 71557698?
CID 71557698 has a molecular weight of 866.86 g/mol, XLogP of 1.63, 34 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71557698 is sourced from PubChem (CID 71557698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).