CID 158177247

C133H130BCl5F11N10NaO11P — CID 158177247

IUPAC—
SMILESC.CC(=O)O.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.O=C(/C=C/c1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2c(Cl)cccc2-c2cncn21)C1(F)CCC(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.C18H16ClF3N2O.C18H19ClF2N2O.C18H17ClF2N2O.C10H17F2O4P.C2H4O2.CH4.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;19-12-3-1-2-11-14-9-23-10-24(14)13(16(11)12)8-15(25)17(20)4-6-18(21,22)7-5-17;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;1-3,9-10,13H,4-8H2;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);1H4;;;/q;;;;;;;;;+1;-1/b20-19+;;;;;;;;;;
InChIKeyLMTSWZOUOXRFSX-VVEPTGCTSA-N
MW2495.58 g/mol
LogP31.19
Rot. Bonds28

About CID 158177247

CID 158177247 (PubChem CID 158177247) has the molecular formula C133H130BCl5F11N10NaO11P and a molecular weight of 2495.58 g/mol.

Molecular Properties

Compound NameCID 158177247
PubChem CID158177247
Molecular FormulaC133H130BCl5F11N10NaO11P
Molecular Weight2495.58 g/mol
Exact Mass2491.79
IUPAC Name—
SMILESC.CC(=O)O.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.O=C(/C=C/c1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2c(Cl)cccc2-c2cncn21)C1(F)CCC(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.C18H16ClF3N2O.C18H19ClF2N2O.C18H17ClF2N2O.C10H17F2O4P.C2H4O2.CH4.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;19-12-3-1-2-11-14-9-23-10-24(14)13(16(11)12)8-15(25)17(20)4-6-18(21,22)7-5-17;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;1-3,9-10,13H,4-8H2;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);1H4;;;/q;;;;;;;;;+1;-1/b20-19+;;;;;;;;;;
InChIKeyLMTSWZOUOXRFSX-VVEPTGCTSA-N
XLogP31.19
TPSA267.51 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002495.58
LogP ≤ 531.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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'}

Analyze CID 158177247 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158177247?
The IUPAC name of CID 158177247 (CID 158177247) is not available.
What is the SMILES notation for CID 158177247?
The canonical SMILES for CID 158177247 is C.CC(=O)O.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.O=C(/C=C/c1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2c(Cl)cccc2-c2cncn21)C1(F)CCC(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 158177247?
The InChIKey is LMTSWZOUOXRFSX-VVEPTGCTSA-N. The full InChI is InChI=1S/C37H31ClF2N2O.C29H21ClN2O.C18H16ClF3N2O.C18H19ClF2N2O.C18H17ClF2N2O.C10H17F2O4P.C2H4O2.CH4.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;19-12-3-1-2-11-14-9-23-10-24(14)13(16(11)12)8-15(25)17(20)4-6-18(21,22)7-5-17;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;1-3,9-10,13H,4-8H2;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);1H4;;;/q;;;;;;;;;+1;-1/b20-19+;;;;;;;;;;.
What are the key properties of CID 158177247?
CID 158177247 has a molecular weight of 2495.58 g/mol, XLogP of 31.19, 28 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158177247 is sourced from PubChem (CID 158177247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).