CID 159219359

C77H74B2Br2Cl2F13N12O7S — CID 159219359

IUPAC—
SMILESCCc1ccc(OC)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(F)c(B3OC(C)(C)C(C)(C)O3)cc2F)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(F)c(Br)cc2F)cc1.Fc1cc(Cl)c(F)nc1F.Nc1nc(F)c(Br)cc1F.Nc1nc(F)c(Cl)cc1F.Nc1nc(F)ccc1F.[B]=NS
InChIInChI=1S/C27H31BF2N2O4.C21H19BrF2N2O2.C9H12O.C5H3BrF2N2.C5HClF3N.C5H3ClF2N2.C5H4F2N2.BHNS/c1-26(2)27(3,4)36-28(35-26)22-15-23(29)25(31-24(22)30)32(16-18-7-11-20(33-5)12-8-18)17-19-9-13-21(34-6)14-10-19;1-27-16-7-3-14(4-8-16)12-26(13-15-5-9-17(28-2)10-6-15)21-19(23)11-18(22)20(24)25-21;1-3-8-4-6-9(10-2)7-5-8;3*6-2-1-3(7)5(9)10-4(2)8;6-3-1-2-4(7)9-5(3)8;1-2-3/h7-15H,16-17H2,1-6H3;3-11H,12-13H2,1-2H3;4-7H,3H2,1-2H3;1H,(H2,9,10);1H;1H,(H2,9,10);1-2H,(H2,8,9);3H
InChIKeyYXAJWWZFQDPJIE-UHFFFAOYSA-N
MW1810.89 g/mol
LogP19.06
Rot. Bonds17

About CID 159219359

CID 159219359 (PubChem CID 159219359) has the molecular formula C77H74B2Br2Cl2F13N12O7S and a molecular weight of 1810.89 g/mol.

Molecular Properties

Compound NameCID 159219359
PubChem CID159219359
Molecular FormulaC77H74B2Br2Cl2F13N12O7S
Molecular Weight1810.89 g/mol
Exact Mass1807.32
IUPAC Name—
SMILESCCc1ccc(OC)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(F)c(B3OC(C)(C)C(C)(C)O3)cc2F)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(F)c(Br)cc2F)cc1.Fc1cc(Cl)c(F)nc1F.Nc1nc(F)c(Br)cc1F.Nc1nc(F)c(Cl)cc1F.Nc1nc(F)ccc1F.[B]=NS
InChIInChI=1S/C27H31BF2N2O4.C21H19BrF2N2O2.C9H12O.C5H3BrF2N2.C5HClF3N.C5H3ClF2N2.C5H4F2N2.BHNS/c1-26(2)27(3,4)36-28(35-26)22-15-23(29)25(31-24(22)30)32(16-18-7-11-20(33-5)12-8-18)17-19-9-13-21(34-6)14-10-19;1-27-16-7-3-14(4-8-16)12-26(13-15-5-9-17(28-2)10-6-15)21-19(23)11-18(22)20(24)25-21;1-3-8-4-6-9(10-2)7-5-8;3*6-2-1-3(7)5(9)10-4(2)8;6-3-1-2-4(7)9-5(3)8;1-2-3/h7-15H,16-17H2,1-6H3;3-11H,12-13H2,1-2H3;4-7H,3H2,1-2H3;1H,(H2,9,10);1H;1H,(H2,9,10);1-2H,(H2,8,9);3H
InChIKeyYXAJWWZFQDPJIE-UHFFFAOYSA-N
XLogP19.06
TPSA238.85 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001810.89
LogP ≤ 519.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 159219359 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 159219359?
The IUPAC name of CID 159219359 (CID 159219359) is not available.
What is the SMILES notation for CID 159219359?
The canonical SMILES for CID 159219359 is CCc1ccc(OC)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(F)c(B3OC(C)(C)C(C)(C)O3)cc2F)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(F)c(Br)cc2F)cc1.Fc1cc(Cl)c(F)nc1F.Nc1nc(F)c(Br)cc1F.Nc1nc(F)c(Cl)cc1F.Nc1nc(F)ccc1F.[B]=NS.
What is the InChIKey of CID 159219359?
The InChIKey is YXAJWWZFQDPJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BF2N2O4.C21H19BrF2N2O2.C9H12O.C5H3BrF2N2.C5HClF3N.C5H3ClF2N2.C5H4F2N2.BHNS/c1-26(2)27(3,4)36-28(35-26)22-15-23(29)25(31-24(22)30)32(16-18-7-11-20(33-5)12-8-18)17-19-9-13-21(34-6)14-10-19;1-27-16-7-3-14(4-8-16)12-26(13-15-5-9-17(28-2)10-6-15)21-19(23)11-18(22)20(24)25-21;1-3-8-4-6-9(10-2)7-5-8;3*6-2-1-3(7)5(9)10-4(2)8;6-3-1-2-4(7)9-5(3)8;1-2-3/h7-15H,16-17H2,1-6H3;3-11H,12-13H2,1-2H3;4-7H,3H2,1-2H3;1H,(H2,9,10);1H;1H,(H2,9,10);1-2H,(H2,8,9);3H.
What are the key properties of CID 159219359?
CID 159219359 has a molecular weight of 1810.89 g/mol, XLogP of 19.06, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159219359 is sourced from PubChem (CID 159219359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).