CID 158832546

C104H105BBr2Cl3F5N22O13S10 — CID 158832546

IUPAC—
SMILESCC(C)(C)OC(=O)Cn1nc(C#N)c2cc(Br)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CF.Cc1ncc(-c2ccc3c(c2)c(C#N)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1.Cc1ncc(-c2ccc3c(c2)c(C#N)nn3CC(=O)O)cn1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.[2H]O
InChIInChI=1S/C32H24ClF2N7O2.C17H15ClF2N2O.C15H11N5O2.C14H16BrN3O3.C14H14BrN3O2.C11H17BN2O2.CH3F.ClH.H2O.S4.S3.S2.H2S/c1-18-37-14-20(15-38-18)19-9-10-28-24(11-19)27(13-36)40-42(28)17-30(43)41-16-21(34)12-29(41)32(44)39-26-8-4-6-23(31(26)35)22-5-2-3-7-25(22)33;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-9-17-6-11(7-18-9)10-2-3-14-12(4-10)13(5-16)19-20(14)8-15(21)22;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;1-14(2,3)20-13(19)8-18-12-5-4-9(15)6-10(12)11(7-16)17-18;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12;1-2;;;1-3-4-2;1-3-2;1-2;/h2-11,14-15,21,29H,12,16-17H2,1H3,(H,39,44);1-7,10,15,21H,8-9H2,(H,22,23);2-4,6-7H,8H2,1H3,(H,21,22);4-6H,7H2,1-3H3,(H2,16,20);4-6H,8H2,1-3H3;6-7H,1-5H3;1H3;1H;1H2;;;;1H2/t21-,29+;10-,15+;;;;;;;;;;;/m11.........../s1/i/hD
InChIKeyQGZKNNMBIPIWNP-RQQSCQGSSA-N
MW2564.77 g/mol
LogP17.86
Rot. Bonds18

About CID 158832546

CID 158832546 (PubChem CID 158832546) has the molecular formula C104H105BBr2Cl3F5N22O13S10 and a molecular weight of 2564.77 g/mol.

Molecular Properties

Compound NameCID 158832546
PubChem CID158832546
Molecular FormulaC104H105BBr2Cl3F5N22O13S10
Molecular Weight2564.77 g/mol
Exact Mass2559.29
IUPAC Name—
SMILESCC(C)(C)OC(=O)Cn1nc(C#N)c2cc(Br)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CF.Cc1ncc(-c2ccc3c(c2)c(C#N)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1.Cc1ncc(-c2ccc3c(c2)c(C#N)nn3CC(=O)O)cn1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.[2H]O
InChIInChI=1S/C32H24ClF2N7O2.C17H15ClF2N2O.C15H11N5O2.C14H16BrN3O3.C14H14BrN3O2.C11H17BN2O2.CH3F.ClH.H2O.S4.S3.S2.H2S/c1-18-37-14-20(15-38-18)19-9-10-28-24(11-19)27(13-36)40-42(28)17-30(43)41-16-21(34)12-29(41)32(44)39-26-8-4-6-23(31(26)35)22-5-2-3-7-25(22)33;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-9-17-6-11(7-18-9)10-2-3-14-12(4-10)13(5-16)19-20(14)8-15(21)22;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;1-14(2,3)20-13(19)8-18-12-5-4-9(15)6-10(12)11(7-16)17-18;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12;1-2;;;1-3-4-2;1-3-2;1-2;/h2-11,14-15,21,29H,12,16-17H2,1H3,(H,39,44);1-7,10,15,21H,8-9H2,(H,22,23);2-4,6-7H,8H2,1H3,(H,21,22);4-6H,7H2,1-3H3,(H2,16,20);4-6H,8H2,1-3H3;6-7H,1-5H3;1H3;1H;1H2;;;;1H2/t21-,29+;10-,15+;;;;;;;;;;;/m11.........../s1/i/hD
InChIKeyQGZKNNMBIPIWNP-RQQSCQGSSA-N
XLogP17.86
TPSA493.48 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds18
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002564.77
LogP ≤ 517.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze CID 158832546 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 158832546?
The IUPAC name of CID 158832546 (CID 158832546) is not available.
What is the SMILES notation for CID 158832546?
The canonical SMILES for CID 158832546 is CC(C)(C)OC(=O)Cn1nc(C#N)c2cc(Br)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CF.Cc1ncc(-c2ccc3c(c2)c(C#N)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1.Cc1ncc(-c2ccc3c(c2)c(C#N)nn3CC(=O)O)cn1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.[2H]O.
What is the InChIKey of CID 158832546?
The InChIKey is QGZKNNMBIPIWNP-RQQSCQGSSA-N. The full InChI is InChI=1S/C32H24ClF2N7O2.C17H15ClF2N2O.C15H11N5O2.C14H16BrN3O3.C14H14BrN3O2.C11H17BN2O2.CH3F.ClH.H2O.S4.S3.S2.H2S/c1-18-37-14-20(15-38-18)19-9-10-28-24(11-19)27(13-36)40-42(28)17-30(43)41-16-21(34)12-29(41)32(44)39-26-8-4-6-23(31(26)35)22-5-2-3-7-25(22)33;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-9-17-6-11(7-18-9)10-2-3-14-12(4-10)13(5-16)19-20(14)8-15(21)22;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;1-14(2,3)20-13(19)8-18-12-5-4-9(15)6-10(12)11(7-16)17-18;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12;1-2;;;1-3-4-2;1-3-2;1-2;/h2-11,14-15,21,29H,12,16-17H2,1H3,(H,39,44);1-7,10,15,21H,8-9H2,(H,22,23);2-4,6-7H,8H2,1H3,(H,21,22);4-6H,7H2,1-3H3,(H2,16,20);4-6H,8H2,1-3H3;6-7H,1-5H3;1H3;1H;1H2;;;;1H2/t21-,29+;10-,15+;;;;;;;;;;;/m11.........../s1/i/hD.
What are the key properties of CID 158832546?
CID 158832546 has a molecular weight of 2564.77 g/mol, XLogP of 17.86, 18 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158832546 is sourced from PubChem (CID 158832546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).