CID 159376678

C49H70BILiN8O9 — CID 159376678

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CCI)nc21.CC(C)(C)OC(=O)N1CCCc2ccc(CCO)nc21.COC(=O)Cc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2.[B].[H-].[Li+].c1c[nH]cn1
InChIInChI=1S/C16H22N2O4.C15H21IN2O2.C15H22N2O3.C3H4N2.B.Li.H/c1-16(2,3)22-15(20)18-9-5-6-11-7-8-12(17-14(11)18)10-13(19)21-4;1-15(2,3)20-14(19)18-10-4-5-11-6-7-12(8-9-16)17-13(11)18;1-15(2,3)20-14(19)17-9-4-5-11-6-7-12(8-10-18)16-13(11)17;1-2-5-3-4-1;;;/h7-8H,5-6,9-10H2,1-4H3;6-7H,4-5,8-10H2,1-3H3;6-7,18H,4-5,8-10H2,1-3H3;1-3H,(H,4,5);;;/q;;;;;+1;-1
InChIKeyFFAZEAUYIXNWDK-UHFFFAOYSA-N
MW1059.80 g/mol
LogP5.68
Rot. Bonds6

About CID 159376678

CID 159376678 (PubChem CID 159376678) has the molecular formula C49H70BILiN8O9 and a molecular weight of 1059.80 g/mol.

Molecular Properties

Compound NameCID 159376678
PubChem CID159376678
Molecular FormulaC49H70BILiN8O9
Molecular Weight1059.80 g/mol
Exact Mass1059.46
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CCI)nc21.CC(C)(C)OC(=O)N1CCCc2ccc(CCO)nc21.COC(=O)Cc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2.[B].[H-].[Li+].c1c[nH]cn1
InChIInChI=1S/C16H22N2O4.C15H21IN2O2.C15H22N2O3.C3H4N2.B.Li.H/c1-16(2,3)22-15(20)18-9-5-6-11-7-8-12(17-14(11)18)10-13(19)21-4;1-15(2,3)20-14(19)18-10-4-5-11-6-7-12(8-9-16)17-13(11)18;1-15(2,3)20-14(19)17-9-4-5-11-6-7-12(8-10-18)16-13(11)17;1-2-5-3-4-1;;;/h7-8H,5-6,9-10H2,1-4H3;6-7H,4-5,8-10H2,1-3H3;6-7,18H,4-5,8-10H2,1-3H3;1-3H,(H,4,5);;;/q;;;;;+1;-1
InChIKeyFFAZEAUYIXNWDK-UHFFFAOYSA-N
XLogP5.68
TPSA202.50 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.80
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159376678?
The IUPAC name of CID 159376678 (CID 159376678) is not available.
What is the SMILES notation for CID 159376678?
The canonical SMILES for CID 159376678 is CC(C)(C)OC(=O)N1CCCc2ccc(CCI)nc21.CC(C)(C)OC(=O)N1CCCc2ccc(CCO)nc21.COC(=O)Cc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2.[B].[H-].[Li+].c1c[nH]cn1.
What is the InChIKey of CID 159376678?
The InChIKey is FFAZEAUYIXNWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4.C15H21IN2O2.C15H22N2O3.C3H4N2.B.Li.H/c1-16(2,3)22-15(20)18-9-5-6-11-7-8-12(17-14(11)18)10-13(19)21-4;1-15(2,3)20-14(19)18-10-4-5-11-6-7-12(8-9-16)17-13(11)18;1-15(2,3)20-14(19)17-9-4-5-11-6-7-12(8-10-18)16-13(11)17;1-2-5-3-4-1;;;/h7-8H,5-6,9-10H2,1-4H3;6-7H,4-5,8-10H2,1-3H3;6-7,18H,4-5,8-10H2,1-3H3;1-3H,(H,4,5);;;/q;;;;;+1;-1.
What are the key properties of CID 159376678?
CID 159376678 has a molecular weight of 1059.80 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159376678 is sourced from PubChem (CID 159376678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).