CID 165060068

C47H95B2N6O7 — CID 165060068

IUPAC—
SMILESCC.CC.CC.CC.CCC(C)CN.CCC(C)CN.CCC(C)CNC(=O)CCC(=O)Nc1ccc(O[B]O)cc1.CCC(C)CNCCC(=O)Nc1cccc(B(O)O)c1
InChIInChI=1S/C15H22BN2O4.C14H23BN2O3.2C5H13N.4C2H6/c1-3-11(2)10-17-14(19)8-9-15(20)18-12-4-6-13(7-5-12)22-16-21;1-3-11(2)10-16-8-7-14(18)17-13-6-4-5-12(9-13)15(19)20;2*1-3-5(2)4-6;4*1-2/h4-7,11,21H,3,8-10H2,1-2H3,(H,17,19)(H,18,20);4-6,9,11,16,19-20H,3,7-8,10H2,1-2H3,(H,17,18);2*5H,3-4,6H2,1-2H3;4*1-2H3
InChIKeyACAYHUBWSLDVSQ-UHFFFAOYSA-N
MW877.94 g/mol
LogP7.89
Rot. Bonds21

About CID 165060068

CID 165060068 (PubChem CID 165060068) has the molecular formula C47H95B2N6O7 and a molecular weight of 877.94 g/mol.

Molecular Properties

Compound NameCID 165060068
PubChem CID165060068
Molecular FormulaC47H95B2N6O7
Molecular Weight877.94 g/mol
Exact Mass877.74
IUPAC Name—
SMILESCC.CC.CC.CC.CCC(C)CN.CCC(C)CN.CCC(C)CNC(=O)CCC(=O)Nc1ccc(O[B]O)cc1.CCC(C)CNCCC(=O)Nc1cccc(B(O)O)c1
InChIInChI=1S/C15H22BN2O4.C14H23BN2O3.2C5H13N.4C2H6/c1-3-11(2)10-17-14(19)8-9-15(20)18-12-4-6-13(7-5-12)22-16-21;1-3-11(2)10-16-8-7-14(18)17-13-6-4-5-12(9-13)15(19)20;2*1-3-5(2)4-6;4*1-2/h4-7,11,21H,3,8-10H2,1-2H3,(H,17,19)(H,18,20);4-6,9,11,16,19-20H,3,7-8,10H2,1-2H3,(H,17,18);2*5H,3-4,6H2,1-2H3;4*1-2H3
InChIKeyACAYHUBWSLDVSQ-UHFFFAOYSA-N
XLogP7.89
TPSA221.29 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.94
LogP ≤ 57.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

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 CID 165060068?
The IUPAC name of CID 165060068 (CID 165060068) is not available.
What is the SMILES notation for CID 165060068?
The canonical SMILES for CID 165060068 is CC.CC.CC.CC.CCC(C)CN.CCC(C)CN.CCC(C)CNC(=O)CCC(=O)Nc1ccc(O[B]O)cc1.CCC(C)CNCCC(=O)Nc1cccc(B(O)O)c1.
What is the InChIKey of CID 165060068?
The InChIKey is ACAYHUBWSLDVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN2O4.C14H23BN2O3.2C5H13N.4C2H6/c1-3-11(2)10-17-14(19)8-9-15(20)18-12-4-6-13(7-5-12)22-16-21;1-3-11(2)10-16-8-7-14(18)17-13-6-4-5-12(9-13)15(19)20;2*1-3-5(2)4-6;4*1-2/h4-7,11,21H,3,8-10H2,1-2H3,(H,17,19)(H,18,20);4-6,9,11,16,19-20H,3,7-8,10H2,1-2H3,(H,17,18);2*5H,3-4,6H2,1-2H3;4*1-2H3.
What are the key properties of CID 165060068?
CID 165060068 has a molecular weight of 877.94 g/mol, XLogP of 7.89, 21 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165060068 is sourced from PubChem (CID 165060068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).