CID 159233923

C137H148BCl5F11N10NaO10P — CID 159233923

IUPAC—
SMILESC.C.C.C.C.CC(=O)O.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.FC1(F)CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.O=C(/C=C/c1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2c(Cl)cccc2-c2cncn21)C1CCC(F)(F)CC1.O=Cc1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1c2c(Cl)cccc2-c2cncn21)C1CCC(F)(F)CC1.[B].[H-].[Na+]
InChIInChI=1S/C37H31ClF2N2O.C29H21ClN2O.C18H18ClF3N2.C18H19ClF2N2O.C18H17ClF2N2O.C10H17F2O4P.C2H4O2.5CH4.B.Na.H/c38-33-18-10-17-32(31(33)19-20-35(43)27-21-23-36(39,40)24-22-27)34-25-42(26-41-34)37(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30;30-27-18-10-17-25(26(27)20-33)28-19-32(21-31-28)29(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24;19-13-3-1-2-12-15-10-23-11-24(15)14(16(12)13)4-5-17(20)6-8-18(21,22)9-7-17;2*19-13-3-1-2-12-15-9-22-10-23(15)14(17(12)13)8-16(24)11-4-6-18(20,21)7-5-11;1-15-17(14,16-2)7-9(13)8-3-5-10(11,12)6-4-8;1-2(3)4;;;;;;;;/h1-20,25-27H,21-24H2;1-21H;1-3,10-11,14H,4-9H2;1-3,9-11,14,16,24H,4-8H2;1-3,9-11,14H,4-8H2;8H,3-7H2,1-2H3;1H3,(H,3,4);5*1H4;;;/q;;;;;;;;;;;;;+1;-1/b20-19+;;;;;;;;;;;;;;
InChIKeyNUYPWCVSKPEQES-PGQHYHHUSA-N
MW2545.77 g/mol
LogP34.56
Rot. Bonds28

About CID 159233923

CID 159233923 (PubChem CID 159233923) has the molecular formula C137H148BCl5F11N10NaO10P and a molecular weight of 2545.77 g/mol.

Molecular Properties

Compound NameCID 159233923
PubChem CID159233923
Molecular FormulaC137H148BCl5F11N10NaO10P
Molecular Weight2545.77 g/mol
Exact Mass2541.94
IUPAC Name—
SMILESC.C.C.C.C.CC(=O)O.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.FC1(F)CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.O=C(/C=C/c1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2c(Cl)cccc2-c2cncn21)C1CCC(F)(F)CC1.O=Cc1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1c2c(Cl)cccc2-c2cncn21)C1CCC(F)(F)CC1.[B].[H-].[Na+]
InChIInChI=1S/C37H31ClF2N2O.C29H21ClN2O.C18H18ClF3N2.C18H19ClF2N2O.C18H17ClF2N2O.C10H17F2O4P.C2H4O2.5CH4.B.Na.H/c38-33-18-10-17-32(31(33)19-20-35(43)27-21-23-36(39,40)24-22-27)34-25-42(26-41-34)37(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30;30-27-18-10-17-25(26(27)20-33)28-19-32(21-31-28)29(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24;19-13-3-1-2-12-15-10-23-11-24(15)14(16(12)13)4-5-17(20)6-8-18(21,22)9-7-17;2*19-13-3-1-2-12-15-9-22-10-23(15)14(17(12)13)8-16(24)11-4-6-18(20,21)7-5-11;1-15-17(14,16-2)7-9(13)8-3-5-10(11,12)6-4-8;1-2(3)4;;;;;;;;/h1-20,25-27H,21-24H2;1-21H;1-3,10-11,14H,4-9H2;1-3,9-11,14,16,24H,4-8H2;1-3,9-11,14H,4-8H2;8H,3-7H2,1-2H3;1H3,(H,3,4);5*1H4;;;/q;;;;;;;;;;;;;+1;-1/b20-19+;;;;;;;;;;;;;;
InChIKeyNUYPWCVSKPEQES-PGQHYHHUSA-N
XLogP34.56
TPSA250.44 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002545.77
LogP ≤ 534.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159233923?
The IUPAC name of CID 159233923 (CID 159233923) is not available.
What is the SMILES notation for CID 159233923?
The canonical SMILES for CID 159233923 is C.C.C.C.C.CC(=O)O.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.FC1(F)CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.O=C(/C=C/c1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2c(Cl)cccc2-c2cncn21)C1CCC(F)(F)CC1.O=Cc1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1c2c(Cl)cccc2-c2cncn21)C1CCC(F)(F)CC1.[B].[H-].[Na+].
What is the InChIKey of CID 159233923?
The InChIKey is NUYPWCVSKPEQES-PGQHYHHUSA-N. The full InChI is InChI=1S/C37H31ClF2N2O.C29H21ClN2O.C18H18ClF3N2.C18H19ClF2N2O.C18H17ClF2N2O.C10H17F2O4P.C2H4O2.5CH4.B.Na.H/c38-33-18-10-17-32(31(33)19-20-35(43)27-21-23-36(39,40)24-22-27)34-25-42(26-41-34)37(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30;30-27-18-10-17-25(26(27)20-33)28-19-32(21-31-28)29(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24;19-13-3-1-2-12-15-10-23-11-24(15)14(16(12)13)4-5-17(20)6-8-18(21,22)9-7-17;2*19-13-3-1-2-12-15-9-22-10-23(15)14(17(12)13)8-16(24)11-4-6-18(20,21)7-5-11;1-15-17(14,16-2)7-9(13)8-3-5-10(11,12)6-4-8;1-2(3)4;;;;;;;;/h1-20,25-27H,21-24H2;1-21H;1-3,10-11,14H,4-9H2;1-3,9-11,14,16,24H,4-8H2;1-3,9-11,14H,4-8H2;8H,3-7H2,1-2H3;1H3,(H,3,4);5*1H4;;;/q;;;;;;;;;;;;;+1;-1/b20-19+;;;;;;;;;;;;;;.
What are the key properties of CID 159233923?
CID 159233923 has a molecular weight of 2545.77 g/mol, XLogP of 34.56, 28 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159233923 is sourced from PubChem (CID 159233923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).