CID 159418163

C81H91BN10NaO11 — CID 159418163

IUPAC—
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2c[nH]c3cccc(C)c23)c2ccccc21.CCCC(CC(=O)OC)n1c(=O)[nH]c2ccccc21.CCCC(CC(=O)OC)n1c(=O)n(Cc2c[nH]c3cccc(C)c23)c2ccccc21.Cc1cccc2[nH]cc(C=O)c12.Cc1cccc2[nH]cc(CO)c12.[B].[H-].[Na+]
InChIInChI=1S/C24H27N3O3.C23H25N3O3.C14H18N2O3.C10H11NO.C10H9NO.B.Na.H/c1-4-8-18(13-22(28)30-3)27-21-12-6-5-11-20(21)26(24(27)29)15-17-14-25-19-10-7-9-16(2)23(17)19;1-3-7-17(12-21(27)28)26-20-11-5-4-10-19(20)25(23(26)29)14-16-13-24-18-9-6-8-15(2)22(16)18;1-3-6-10(9-13(17)19-2)16-12-8-5-4-7-11(12)15-14(16)18;2*1-7-3-2-4-9-10(7)8(6-12)5-11-9;;;/h5-7,9-12,14,18,25H,4,8,13,15H2,1-3H3;4-6,8-11,13,17,24H,3,7,12,14H2,1-2H3,(H,27,28);4-5,7-8,10H,3,6,9H2,1-2H3,(H,15,18);2-5,11-12H,6H2,1H3;2-6,11H,1H3;;;/q;;;;;;+1;-1
InChIKeyITTRCDGMKSZUHR-UHFFFAOYSA-N
MW1414.48 g/mol
LogP12.23
Rot. Bonds21

About CID 159418163

CID 159418163 (PubChem CID 159418163) has the molecular formula C81H91BN10NaO11 and a molecular weight of 1414.48 g/mol.

Molecular Properties

Compound NameCID 159418163
PubChem CID159418163
Molecular FormulaC81H91BN10NaO11
Molecular Weight1414.48 g/mol
Exact Mass1413.69
IUPAC Name—
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2c[nH]c3cccc(C)c23)c2ccccc21.CCCC(CC(=O)OC)n1c(=O)[nH]c2ccccc21.CCCC(CC(=O)OC)n1c(=O)n(Cc2c[nH]c3cccc(C)c23)c2ccccc21.Cc1cccc2[nH]cc(C=O)c12.Cc1cccc2[nH]cc(CO)c12.[B].[H-].[Na+]
InChIInChI=1S/C24H27N3O3.C23H25N3O3.C14H18N2O3.C10H11NO.C10H9NO.B.Na.H/c1-4-8-18(13-22(28)30-3)27-21-12-6-5-11-20(21)26(24(27)29)15-17-14-25-19-10-7-9-16(2)23(17)19;1-3-7-17(12-21(27)28)26-20-11-5-4-10-19(20)25(23(26)29)14-16-13-24-18-9-6-8-15(2)22(16)18;1-3-6-10(9-13(17)19-2)16-12-8-5-4-7-11(12)15-14(16)18;2*1-7-3-2-4-9-10(7)8(6-12)5-11-9;;;/h5-7,9-12,14,18,25H,4,8,13,15H2,1-3H3;4-6,8-11,13,17,24H,3,7,12,14H2,1-2H3,(H,27,28);4-5,7-8,10H,3,6,9H2,1-2H3,(H,15,18);2-5,11-12H,6H2,1H3;2-6,11H,1H3;;;/q;;;;;;+1;-1
InChIKeyITTRCDGMKSZUHR-UHFFFAOYSA-N
XLogP12.23
TPSA282.01 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001414.48
LogP ≤ 512.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159418163?
The IUPAC name of CID 159418163 (CID 159418163) is not available.
What is the SMILES notation for CID 159418163?
The canonical SMILES for CID 159418163 is CCCC(CC(=O)O)n1c(=O)n(Cc2c[nH]c3cccc(C)c23)c2ccccc21.CCCC(CC(=O)OC)n1c(=O)[nH]c2ccccc21.CCCC(CC(=O)OC)n1c(=O)n(Cc2c[nH]c3cccc(C)c23)c2ccccc21.Cc1cccc2[nH]cc(C=O)c12.Cc1cccc2[nH]cc(CO)c12.[B].[H-].[Na+].
What is the InChIKey of CID 159418163?
The InChIKey is ITTRCDGMKSZUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3.C23H25N3O3.C14H18N2O3.C10H11NO.C10H9NO.B.Na.H/c1-4-8-18(13-22(28)30-3)27-21-12-6-5-11-20(21)26(24(27)29)15-17-14-25-19-10-7-9-16(2)23(17)19;1-3-7-17(12-21(27)28)26-20-11-5-4-10-19(20)25(23(26)29)14-16-13-24-18-9-6-8-15(2)22(16)18;1-3-6-10(9-13(17)19-2)16-12-8-5-4-7-11(12)15-14(16)18;2*1-7-3-2-4-9-10(7)8(6-12)5-11-9;;;/h5-7,9-12,14,18,25H,4,8,13,15H2,1-3H3;4-6,8-11,13,17,24H,3,7,12,14H2,1-2H3,(H,27,28);4-5,7-8,10H,3,6,9H2,1-2H3,(H,15,18);2-5,11-12H,6H2,1H3;2-6,11H,1H3;;;/q;;;;;;+1;-1.
What are the key properties of CID 159418163?
CID 159418163 has a molecular weight of 1414.48 g/mol, XLogP of 12.23, 21 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159418163 is sourced from PubChem (CID 159418163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).