CID 160533142

C168H145BBr3Cl4F12N17O27 — CID 160533142

IUPAC—
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CN3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CN3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.FC1(F)CNC1.[B]C.[C-]#[N+]c1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.[C-]#[N+]c1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/2C29H24F2N4O4.C28H24ClF2N3O4.C27H22BrClF2N2O5.C27H24BrClF2N2O4.C24H19BrClNO6.C3H5F2N.CH3B/c2*1-33-22-12-21-24(26(34-22)38-2)28(37)25(36)20(14-35-15-27(30,31)16-35)23(18-6-4-3-5-7-18)29(28,39-21)19-10-8-17(13-32)9-11-19;1-37-25-23-20(11-21(29)33-25)38-28(18-9-7-16(12-32)8-10-18)22(17-5-3-2-4-6-17)19(24(35)27(23,28)36)13-34-14-26(30,31)15-34;1-37-23-21-17(11-18(29)32-23)38-27(15-7-9-16(28)10-8-15)20(14-5-3-2-4-6-14)19(22(34)26(21,27)36)24(35)33-12-25(30,31)13-33;1-36-24-22-19(11-20(29)32-24)37-27(16-7-9-17(28)10-8-16)21(15-5-3-2-4-6-15)18(23(34)26(22,27)35)12-33-13-25(30,31)14-33;1-32-21-19-15(11-16(26)27-21)33-24(13-7-9-14(25)10-8-13)18(12-5-3-2-4-6-12)17(22(29)30)20(28)23(19,24)31;4-3(5)1-6-2-3;1-2/h2*3-12,20,23,25,36-37H,14-16H2,2H3;2-11,19,22,24,35-36H,13-15H2,1H3;2-11,19-20,22,34,36H,12-13H2,1H3;2-11,18,21,23,34-35H,12-14H2,1H3;2-11,17-18,20,28,31H,1H3,(H,29,30);6H,1-2H2;1H3/t2*20-,23-,25-,28+,29+;19-,22-,24-,27+,28+;19-,20-,22-,26+,27+;18-,21-,23-,26+,27+;17-,18-,20-,23+,24+;;/m111111../s1
InChIKeyWURIYXFUONKNKY-RXYWBRMISA-N
MW3454.41 g/mol
LogP24.45
Rot. Bonds28

About CID 160533142

CID 160533142 (PubChem CID 160533142) has the molecular formula C168H145BBr3Cl4F12N17O27 and a molecular weight of 3454.41 g/mol.

Molecular Properties

Compound NameCID 160533142
PubChem CID160533142
Molecular FormulaC168H145BBr3Cl4F12N17O27
Molecular Weight3454.41 g/mol
Exact Mass3447.67
IUPAC Name—
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CN3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CN3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.FC1(F)CNC1.[B]C.[C-]#[N+]c1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.[C-]#[N+]c1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/2C29H24F2N4O4.C28H24ClF2N3O4.C27H22BrClF2N2O5.C27H24BrClF2N2O4.C24H19BrClNO6.C3H5F2N.CH3B/c2*1-33-22-12-21-24(26(34-22)38-2)28(37)25(36)20(14-35-15-27(30,31)16-35)23(18-6-4-3-5-7-18)29(28,39-21)19-10-8-17(13-32)9-11-19;1-37-25-23-20(11-21(29)33-25)38-28(18-9-7-16(12-32)8-10-18)22(17-5-3-2-4-6-17)19(24(35)27(23,28)36)13-34-14-26(30,31)15-34;1-37-23-21-17(11-18(29)32-23)38-27(15-7-9-16(28)10-8-15)20(14-5-3-2-4-6-14)19(22(34)26(21,27)36)24(35)33-12-25(30,31)13-33;1-36-24-22-19(11-20(29)32-24)37-27(16-7-9-17(28)10-8-16)21(15-5-3-2-4-6-15)18(23(34)26(22,27)35)12-33-13-25(30,31)14-33;1-32-21-19-15(11-16(26)27-21)33-24(13-7-9-14(25)10-8-13)18(12-5-3-2-4-6-12)17(22(29)30)20(28)23(19,24)31;4-3(5)1-6-2-3;1-2/h2*3-12,20,23,25,36-37H,14-16H2,2H3;2-11,19,22,24,35-36H,13-15H2,1H3;2-11,19-20,22,34,36H,12-13H2,1H3;2-11,18,21,23,34-35H,12-14H2,1H3;2-11,17-18,20,28,31H,1H3,(H,29,30);6H,1-2H2;1H3/t2*20-,23-,25-,28+,29+;19-,22-,24-,27+,28+;19-,20-,22-,26+,27+;18-,21-,23-,26+,27+;17-,18-,20-,23+,24+;;/m111111../s1
InChIKeyWURIYXFUONKNKY-RXYWBRMISA-N
XLogP24.45
TPSA593.55 Ų
H-Bond Donors14
H-Bond Acceptors40
Rotatable Bonds28
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003454.41
LogP ≤ 524.45
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1040

Analyze CID 160533142 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 160533142?
The IUPAC name of CID 160533142 (CID 160533142) is not available.
What is the SMILES notation for CID 160533142?
The canonical SMILES for CID 160533142 is COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CN3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CN3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.FC1(F)CNC1.[B]C.[C-]#[N+]c1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.[C-]#[N+]c1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of CID 160533142?
The InChIKey is WURIYXFUONKNKY-RXYWBRMISA-N. The full InChI is InChI=1S/2C29H24F2N4O4.C28H24ClF2N3O4.C27H22BrClF2N2O5.C27H24BrClF2N2O4.C24H19BrClNO6.C3H5F2N.CH3B/c2*1-33-22-12-21-24(26(34-22)38-2)28(37)25(36)20(14-35-15-27(30,31)16-35)23(18-6-4-3-5-7-18)29(28,39-21)19-10-8-17(13-32)9-11-19;1-37-25-23-20(11-21(29)33-25)38-28(18-9-7-16(12-32)8-10-18)22(17-5-3-2-4-6-17)19(24(35)27(23,28)36)13-34-14-26(30,31)15-34;1-37-23-21-17(11-18(29)32-23)38-27(15-7-9-16(28)10-8-15)20(14-5-3-2-4-6-14)19(22(34)26(21,27)36)24(35)33-12-25(30,31)13-33;1-36-24-22-19(11-20(29)32-24)37-27(16-7-9-17(28)10-8-16)21(15-5-3-2-4-6-15)18(23(34)26(22,27)35)12-33-13-25(30,31)14-33;1-32-21-19-15(11-16(26)27-21)33-24(13-7-9-14(25)10-8-13)18(12-5-3-2-4-6-12)17(22(29)30)20(28)23(19,24)31;4-3(5)1-6-2-3;1-2/h2*3-12,20,23,25,36-37H,14-16H2,2H3;2-11,19,22,24,35-36H,13-15H2,1H3;2-11,19-20,22,34,36H,12-13H2,1H3;2-11,18,21,23,34-35H,12-14H2,1H3;2-11,17-18,20,28,31H,1H3,(H,29,30);6H,1-2H2;1H3/t2*20-,23-,25-,28+,29+;19-,22-,24-,27+,28+;19-,20-,22-,26+,27+;18-,21-,23-,26+,27+;17-,18-,20-,23+,24+;;/m111111../s1.
What are the key properties of CID 160533142?
CID 160533142 has a molecular weight of 3454.41 g/mol, XLogP of 24.45, 28 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160533142 is sourced from PubChem (CID 160533142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).