CID 159397324

C103H109B2Cl2F12IN10O19P — CID 159397324

IUPAC—
SMILESCC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.CCC.CN(C)C(=O)c1ccc(-c2cc3nccc(Cl)c3o2)c(OC(F)(F)F)c1.Cc1cc(-c2ccnc3cc(-c4ccc(C(=O)N(C)C)cc4OC(F)(F)F)oc23)ccc1OC1CCOCC1.Cc1cc(C(=O)N(C)C)ccc1N.Cc1ccc(C(=O)N(C)C)cc1OC(F)(F)F.Clc1ccnc2cc(I)oc12.Nc1ccc(C(=O)O)cc1OC(F)(F)F.[2H][B]P
InChIInChI=1S/C29H27F3N2O5.C18H24BNO4.C17H12ClF3N2O3.C11H12F3NO2.C10H14N2O.C8H6F3NO3.C7H3ClINO.C3H8.BH3P/c1-17-14-18(5-7-24(17)37-20-9-12-36-13-10-20)21-8-11-33-23-16-25(38-27(21)23)22-6-4-19(28(35)34(2)3)15-26(22)39-29(30,31)32;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;1-23(2)16(24)9-3-4-10(14(7-9)26-17(19,20)21)13-8-12-15(25-13)11(18)5-6-22-12;1-7-4-5-8(10(16)15(2)3)6-9(7)17-11(12,13)14;1-7-6-8(4-5-9(7)11)10(13)12(2)3;9-8(10,11)15-6-3-4(7(13)14)1-2-5(6)12;8-4-1-2-10-5-3-6(9)11-7(4)5;1-3-2;1-2/h4-8,11,14-16,20H,9-10,12-13H2,1-3H3;5-6,11,15H,7-10H2,1-4H3;3-8H,1-2H3;4-6H,1-3H3;4-6H,11H2,1-3H3;1-3H,12H2,(H,13,14);1-3H;3H2,1-2H3;1H,2H2/i;;;;;;;;1D
InChIKeyQIZALFJTDUNYHC-HDXUJGPXSA-N
MW2270.45 g/mol
LogP23.71
Rot. Bonds17

About CID 159397324

CID 159397324 (PubChem CID 159397324) has the molecular formula C103H109B2Cl2F12IN10O19P and a molecular weight of 2270.45 g/mol.

Molecular Properties

Compound NameCID 159397324
PubChem CID159397324
Molecular FormulaC103H109B2Cl2F12IN10O19P
Molecular Weight2270.45 g/mol
Exact Mass2268.61
IUPAC Name—
SMILESCC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.CCC.CN(C)C(=O)c1ccc(-c2cc3nccc(Cl)c3o2)c(OC(F)(F)F)c1.Cc1cc(-c2ccnc3cc(-c4ccc(C(=O)N(C)C)cc4OC(F)(F)F)oc23)ccc1OC1CCOCC1.Cc1cc(C(=O)N(C)C)ccc1N.Cc1ccc(C(=O)N(C)C)cc1OC(F)(F)F.Clc1ccnc2cc(I)oc12.Nc1ccc(C(=O)O)cc1OC(F)(F)F.[2H][B]P
InChIInChI=1S/C29H27F3N2O5.C18H24BNO4.C17H12ClF3N2O3.C11H12F3NO2.C10H14N2O.C8H6F3NO3.C7H3ClINO.C3H8.BH3P/c1-17-14-18(5-7-24(17)37-20-9-12-36-13-10-20)21-8-11-33-23-16-25(38-27(21)23)22-6-4-19(28(35)34(2)3)15-26(22)39-29(30,31)32;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;1-23(2)16(24)9-3-4-10(14(7-9)26-17(19,20)21)13-8-12-15(25-13)11(18)5-6-22-12;1-7-4-5-8(10(16)15(2)3)6-9(7)17-11(12,13)14;1-7-6-8(4-5-9(7)11)10(13)12(2)3;9-8(10,11)15-6-3-4(7(13)14)1-2-5(6)12;8-4-1-2-10-5-3-6(9)11-7(4)5;1-3-2;1-2/h4-8,11,14-16,20H,9-10,12-13H2,1-3H3;5-6,11,15H,7-10H2,1-4H3;3-8H,1-2H3;4-6H,1-3H3;4-6H,11H2,1-3H3;1-3H,12H2,(H,13,14);1-3H;3H2,1-2H3;1H,2H2/i;;;;;;;;1D
InChIKeyQIZALFJTDUNYHC-HDXUJGPXSA-N
XLogP23.71
TPSA364.76 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002270.45
LogP ≤ 523.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze CID 159397324 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 159397324?
The IUPAC name of CID 159397324 (CID 159397324) is not available.
What is the SMILES notation for CID 159397324?
The canonical SMILES for CID 159397324 is CC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.CCC.CN(C)C(=O)c1ccc(-c2cc3nccc(Cl)c3o2)c(OC(F)(F)F)c1.Cc1cc(-c2ccnc3cc(-c4ccc(C(=O)N(C)C)cc4OC(F)(F)F)oc23)ccc1OC1CCOCC1.Cc1cc(C(=O)N(C)C)ccc1N.Cc1ccc(C(=O)N(C)C)cc1OC(F)(F)F.Clc1ccnc2cc(I)oc12.Nc1ccc(C(=O)O)cc1OC(F)(F)F.[2H][B]P.
What is the InChIKey of CID 159397324?
The InChIKey is QIZALFJTDUNYHC-HDXUJGPXSA-N. The full InChI is InChI=1S/C29H27F3N2O5.C18H24BNO4.C17H12ClF3N2O3.C11H12F3NO2.C10H14N2O.C8H6F3NO3.C7H3ClINO.C3H8.BH3P/c1-17-14-18(5-7-24(17)37-20-9-12-36-13-10-20)21-8-11-33-23-16-25(38-27(21)23)22-6-4-19(28(35)34(2)3)15-26(22)39-29(30,31)32;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;1-23(2)16(24)9-3-4-10(14(7-9)26-17(19,20)21)13-8-12-15(25-13)11(18)5-6-22-12;1-7-4-5-8(10(16)15(2)3)6-9(7)17-11(12,13)14;1-7-6-8(4-5-9(7)11)10(13)12(2)3;9-8(10,11)15-6-3-4(7(13)14)1-2-5(6)12;8-4-1-2-10-5-3-6(9)11-7(4)5;1-3-2;1-2/h4-8,11,14-16,20H,9-10,12-13H2,1-3H3;5-6,11,15H,7-10H2,1-4H3;3-8H,1-2H3;4-6H,1-3H3;4-6H,11H2,1-3H3;1-3H,12H2,(H,13,14);1-3H;3H2,1-2H3;1H,2H2/i;;;;;;;;1D.
What are the key properties of CID 159397324?
CID 159397324 has a molecular weight of 2270.45 g/mol, XLogP of 23.71, 17 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159397324 is sourced from PubChem (CID 159397324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).