CID 160942259

C90H115BF6N3O6 — CID 160942259

IUPAC—
SMILESC.CC.CC.CC.CC.CCc1cc(C)ccc1C(=O)c1ccc2c(c1)CCC2C.CCc1cc(C)ccc1C(=O)c1ccc2c(c1)CCC2N.CCc1cc(C)ccc1C(=O)c1ccc2c(c1)CCC2NC(=O)C(F)(F)F.CCc1cc(C)ccc1C(O)c1ccc2c(c1)CCC2NC(=O)C(F)(F)F.[B].[H][2H]
InChIInChI=1S/C21H22F3NO2.C21H20F3NO2.C20H22O.C19H21NO.4C2H6.CH4.B.H2/c2*1-3-13-10-12(2)4-7-17(13)19(26)15-5-8-16-14(11-15)6-9-18(16)25-20(27)21(22,23)24;1-4-15-11-13(2)5-9-19(15)20(21)17-8-10-18-14(3)6-7-16(18)12-17;1-3-13-10-12(2)4-7-17(13)19(21)15-5-8-16-14(11-15)6-9-18(16)20;4*1-2;;;/h4-5,7-8,10-11,18-19,26H,3,6,9H2,1-2H3,(H,25,27);4-5,7-8,10-11,18H,3,6,9H2,1-2H3,(H,25,27);5,8-12,14H,4,6-7H2,1-3H3;4-5,7-8,10-11,18H,3,6,9,20H2,1-2H3;4*1-2H3;1H4;;1H/i;;;;;;;;;;1+1
InChIKeyUFLDFWZUOGPECO-PSZXADNCSA-N
MW1460.73 g/mol
LogP21.94
Rot. Bonds14

About CID 160942259

CID 160942259 (PubChem CID 160942259) has the molecular formula C90H115BF6N3O6 and a molecular weight of 1460.73 g/mol.

Molecular Properties

Compound NameCID 160942259
PubChem CID160942259
Molecular FormulaC90H115BF6N3O6
Molecular Weight1460.73 g/mol
Exact Mass1459.88
IUPAC Name—
SMILESC.CC.CC.CC.CC.CCc1cc(C)ccc1C(=O)c1ccc2c(c1)CCC2C.CCc1cc(C)ccc1C(=O)c1ccc2c(c1)CCC2N.CCc1cc(C)ccc1C(=O)c1ccc2c(c1)CCC2NC(=O)C(F)(F)F.CCc1cc(C)ccc1C(O)c1ccc2c(c1)CCC2NC(=O)C(F)(F)F.[B].[H][2H]
InChIInChI=1S/C21H22F3NO2.C21H20F3NO2.C20H22O.C19H21NO.4C2H6.CH4.B.H2/c2*1-3-13-10-12(2)4-7-17(13)19(26)15-5-8-16-14(11-15)6-9-18(16)25-20(27)21(22,23)24;1-4-15-11-13(2)5-9-19(15)20(21)17-8-10-18-14(3)6-7-16(18)12-17;1-3-13-10-12(2)4-7-17(13)19(21)15-5-8-16-14(11-15)6-9-18(16)20;4*1-2;;;/h4-5,7-8,10-11,18-19,26H,3,6,9H2,1-2H3,(H,25,27);4-5,7-8,10-11,18H,3,6,9H2,1-2H3,(H,25,27);5,8-12,14H,4,6-7H2,1-3H3;4-5,7-8,10-11,18H,3,6,9,20H2,1-2H3;4*1-2H3;1H4;;1H/i;;;;;;;;;;1+1
InChIKeyUFLDFWZUOGPECO-PSZXADNCSA-N
XLogP21.94
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001460.73
LogP ≤ 521.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160942259?
The IUPAC name of CID 160942259 (CID 160942259) is not available.
What is the SMILES notation for CID 160942259?
The canonical SMILES for CID 160942259 is C.CC.CC.CC.CC.CCc1cc(C)ccc1C(=O)c1ccc2c(c1)CCC2C.CCc1cc(C)ccc1C(=O)c1ccc2c(c1)CCC2N.CCc1cc(C)ccc1C(=O)c1ccc2c(c1)CCC2NC(=O)C(F)(F)F.CCc1cc(C)ccc1C(O)c1ccc2c(c1)CCC2NC(=O)C(F)(F)F.[B].[H][2H].
What is the InChIKey of CID 160942259?
The InChIKey is UFLDFWZUOGPECO-PSZXADNCSA-N. The full InChI is InChI=1S/C21H22F3NO2.C21H20F3NO2.C20H22O.C19H21NO.4C2H6.CH4.B.H2/c2*1-3-13-10-12(2)4-7-17(13)19(26)15-5-8-16-14(11-15)6-9-18(16)25-20(27)21(22,23)24;1-4-15-11-13(2)5-9-19(15)20(21)17-8-10-18-14(3)6-7-16(18)12-17;1-3-13-10-12(2)4-7-17(13)19(21)15-5-8-16-14(11-15)6-9-18(16)20;4*1-2;;;/h4-5,7-8,10-11,18-19,26H,3,6,9H2,1-2H3,(H,25,27);4-5,7-8,10-11,18H,3,6,9H2,1-2H3,(H,25,27);5,8-12,14H,4,6-7H2,1-3H3;4-5,7-8,10-11,18H,3,6,9,20H2,1-2H3;4*1-2H3;1H4;;1H/i;;;;;;;;;;1+1.
What are the key properties of CID 160942259?
CID 160942259 has a molecular weight of 1460.73 g/mol, XLogP of 21.94, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160942259 is sourced from PubChem (CID 160942259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).