CID 158687094

C101H98BBrCl3F3N24O16 — CID 158687094

IUPAC—
SMILESCC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3cncnc3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CF.Cl.NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cncnc3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3cncnc3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@H]2C[C@H]2N1.OB(O)c1cncnc1.[2H]O
InChIInChI=1S/C32H25ClFN7O3.C18H16ClFN2O.C18H19N5O3.C14H16BrN3O3.C14H11N5O3.C4H5BN2O2.CH3F.ClH.H2O/c33-23-6-2-1-4-20(23)21-5-3-7-24(29(21)34)38-32(44)27-12-18-11-26(18)41(27)28(42)15-40-25-9-8-17(19-13-36-16-37-14-19)10-22(25)30(39-40)31(35)43;19-13-6-2-1-4-11(13)12-5-3-7-14(17(12)20)22-18(23)16-9-10-8-15(10)21-16;1-18(2,3)26-15(24)9-23-14-5-4-11(12-7-20-10-21-8-12)6-13(14)16(22-23)17(19)25;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;15-14(22)13-10-3-8(9-4-16-7-17-5-9)1-2-11(10)19(18-13)6-12(20)21;8-5(9)4-1-6-3-7-2-4;1-2;;/h1-10,13-14,16,18,26-27H,11-12,15H2,(H2,35,43)(H,38,44);1-7,10,15-16,21H,8-9H2,(H,22,23);4-8,10H,9H2,1-3H3,(H2,19,25);4-6H,7H2,1-3H3,(H2,16,20);1-5,7H,6H2,(H2,15,22)(H,20,21);1-3,8-9H;1H3;1H;1H2/t18-,26-,27+;10-,15-,16+;;;;;;;/m11......./s1/i/hD
InChIKeyNUWAFYBAPTWYSN-PIQOIRABSA-N
MW2159.12 g/mol
LogP11.70
Rot. Bonds22

About CID 158687094

CID 158687094 (PubChem CID 158687094) has the molecular formula C101H98BBrCl3F3N24O16 and a molecular weight of 2159.12 g/mol.

Molecular Properties

Compound NameCID 158687094
PubChem CID158687094
Molecular FormulaC101H98BBrCl3F3N24O16
Molecular Weight2159.12 g/mol
Exact Mass2155.59
IUPAC Name—
SMILESCC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3cncnc3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CF.Cl.NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cncnc3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3cncnc3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@H]2C[C@H]2N1.OB(O)c1cncnc1.[2H]O
InChIInChI=1S/C32H25ClFN7O3.C18H16ClFN2O.C18H19N5O3.C14H16BrN3O3.C14H11N5O3.C4H5BN2O2.CH3F.ClH.H2O/c33-23-6-2-1-4-20(23)21-5-3-7-24(29(21)34)38-32(44)27-12-18-11-26(18)41(27)28(42)15-40-25-9-8-17(19-13-36-16-37-14-19)10-22(25)30(39-40)31(35)43;19-13-6-2-1-4-11(13)12-5-3-7-14(17(12)20)22-18(23)16-9-10-8-15(10)21-16;1-18(2,3)26-15(24)9-23-14-5-4-11(12-7-20-10-21-8-12)6-13(14)16(22-23)17(19)25;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;15-14(22)13-10-3-8(9-4-16-7-17-5-9)1-2-11(10)19(18-13)6-12(20)21;8-5(9)4-1-6-3-7-2-4;1-2;;/h1-10,13-14,16,18,26-27H,11-12,15H2,(H2,35,43)(H,38,44);1-7,10,15-16,21H,8-9H2,(H,22,23);4-8,10H,9H2,1-3H3,(H2,19,25);4-6H,7H2,1-3H3,(H2,16,20);1-5,7H,6H2,(H2,15,22)(H,20,21);1-3,8-9H;1H3;1H;1H2/t18-,26-,27+;10-,15-,16+;;;;;;;/m11......./s1/i/hD
InChIKeyNUWAFYBAPTWYSN-PIQOIRABSA-N
XLogP11.70
TPSA599.16 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002159.12
LogP ≤ 511.70
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze CID 158687094 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 158687094?
The IUPAC name of CID 158687094 (CID 158687094) is not available.
What is the SMILES notation for CID 158687094?
The canonical SMILES for CID 158687094 is CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3cncnc3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CF.Cl.NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cncnc3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3cncnc3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@H]2C[C@H]2N1.OB(O)c1cncnc1.[2H]O.
What is the InChIKey of CID 158687094?
The InChIKey is NUWAFYBAPTWYSN-PIQOIRABSA-N. The full InChI is InChI=1S/C32H25ClFN7O3.C18H16ClFN2O.C18H19N5O3.C14H16BrN3O3.C14H11N5O3.C4H5BN2O2.CH3F.ClH.H2O/c33-23-6-2-1-4-20(23)21-5-3-7-24(29(21)34)38-32(44)27-12-18-11-26(18)41(27)28(42)15-40-25-9-8-17(19-13-36-16-37-14-19)10-22(25)30(39-40)31(35)43;19-13-6-2-1-4-11(13)12-5-3-7-14(17(12)20)22-18(23)16-9-10-8-15(10)21-16;1-18(2,3)26-15(24)9-23-14-5-4-11(12-7-20-10-21-8-12)6-13(14)16(22-23)17(19)25;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;15-14(22)13-10-3-8(9-4-16-7-17-5-9)1-2-11(10)19(18-13)6-12(20)21;8-5(9)4-1-6-3-7-2-4;1-2;;/h1-10,13-14,16,18,26-27H,11-12,15H2,(H2,35,43)(H,38,44);1-7,10,15-16,21H,8-9H2,(H,22,23);4-8,10H,9H2,1-3H3,(H2,19,25);4-6H,7H2,1-3H3,(H2,16,20);1-5,7H,6H2,(H2,15,22)(H,20,21);1-3,8-9H;1H3;1H;1H2/t18-,26-,27+;10-,15-,16+;;;;;;;/m11......./s1/i/hD.
What are the key properties of CID 158687094?
CID 158687094 has a molecular weight of 2159.12 g/mol, XLogP of 11.70, 22 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158687094 is sourced from PubChem (CID 158687094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).