CID 158645890

C101H104BBrCl3F5N24O15S10 — CID 158645890

IUPAC—
SMILESC.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)N2C[C@H](F)C[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](F)CN1.OB(O)c1cncnc1.S.S=S.S=S=S.S=S=S=S.[2H]C
InChIInChI=1S/C31H24ClF2N7O3.C18H19N5O3.C17H15ClF2N2O.C14H16BrN3O3.C14H11N5O3.C4H5BN2O2.CH3F.2CH4.ClH.S4.S3.S2.H2S/c32-23-6-2-1-4-20(23)21-5-3-7-24(28(21)34)38-31(44)26-11-19(33)14-40(26)27(42)15-41-25-9-8-17(18-12-36-16-37-13-18)10-22(25)29(39-41)30(35)43;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;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;1-14(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;;;;1-3-4-2;1-3-2;1-2;/h1-10,12-13,16,19,26H,11,14-15H2,(H2,35,43)(H,38,44);4-8,10H,9H2,1-3H3,(H2,19,25);1-7,10,15,21H,8-9H2,(H,22,23);4-6H,7H2,1-3H3,(H2,16,20);1-5,7H,6H2,(H2,15,22)(H,20,21);1-3,8-9H;1H3;2*1H4;1H;;;;1H2/t19-,26+;;10-,15+;;;;;;;;;;;/m1.1.........../s1/i;;;;;;;1D;;;;;;
InChIKeyMSYFDDBBKSVHSP-SGCXHTQPSA-N
MW2507.84 g/mol
LogP13.79
Rot. Bonds22

About CID 158645890

CID 158645890 (PubChem CID 158645890) has the molecular formula C101H104BBrCl3F5N24O15S10 and a molecular weight of 2507.84 g/mol.

Molecular Properties

Compound NameCID 158645890
PubChem CID158645890
Molecular FormulaC101H104BBrCl3F5N24O15S10
Molecular Weight2507.84 g/mol
Exact Mass2503.36
IUPAC Name—
SMILESC.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)N2C[C@H](F)C[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](F)CN1.OB(O)c1cncnc1.S.S=S.S=S=S.S=S=S=S.[2H]C
InChIInChI=1S/C31H24ClF2N7O3.C18H19N5O3.C17H15ClF2N2O.C14H16BrN3O3.C14H11N5O3.C4H5BN2O2.CH3F.2CH4.ClH.S4.S3.S2.H2S/c32-23-6-2-1-4-20(23)21-5-3-7-24(28(21)34)38-31(44)26-11-19(33)14-40(26)27(42)15-41-25-9-8-17(18-12-36-16-37-13-18)10-22(25)29(39-41)30(35)43;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;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;1-14(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;;;;1-3-4-2;1-3-2;1-2;/h1-10,12-13,16,19,26H,11,14-15H2,(H2,35,43)(H,38,44);4-8,10H,9H2,1-3H3,(H2,19,25);1-7,10,15,21H,8-9H2,(H,22,23);4-6H,7H2,1-3H3,(H2,16,20);1-5,7H,6H2,(H2,15,22)(H,20,21);1-3,8-9H;1H3;2*1H4;1H;;;;1H2/t19-,26+;;10-,15+;;;;;;;;;;;/m1.1.........../s1/i;;;;;;;1D;;;;;;
InChIKeyMSYFDDBBKSVHSP-SGCXHTQPSA-N
XLogP13.79
TPSA567.66 Ų
H-Bond Donors10
H-Bond Acceptors37
Rotatable Bonds22
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002507.84
LogP ≤ 513.79
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158645890?
The IUPAC name of CID 158645890 (CID 158645890) is not available.
What is the SMILES notation for CID 158645890?
The canonical SMILES for CID 158645890 is C.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)N2C[C@H](F)C[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](F)CN1.OB(O)c1cncnc1.S.S=S.S=S=S.S=S=S=S.[2H]C.
What is the InChIKey of CID 158645890?
The InChIKey is MSYFDDBBKSVHSP-SGCXHTQPSA-N. The full InChI is InChI=1S/C31H24ClF2N7O3.C18H19N5O3.C17H15ClF2N2O.C14H16BrN3O3.C14H11N5O3.C4H5BN2O2.CH3F.2CH4.ClH.S4.S3.S2.H2S/c32-23-6-2-1-4-20(23)21-5-3-7-24(28(21)34)38-31(44)26-11-19(33)14-40(26)27(42)15-41-25-9-8-17(18-12-36-16-37-13-18)10-22(25)29(39-41)30(35)43;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;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;1-14(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;;;;1-3-4-2;1-3-2;1-2;/h1-10,12-13,16,19,26H,11,14-15H2,(H2,35,43)(H,38,44);4-8,10H,9H2,1-3H3,(H2,19,25);1-7,10,15,21H,8-9H2,(H,22,23);4-6H,7H2,1-3H3,(H2,16,20);1-5,7H,6H2,(H2,15,22)(H,20,21);1-3,8-9H;1H3;2*1H4;1H;;;;1H2/t19-,26+;;10-,15+;;;;;;;;;;;/m1.1.........../s1/i;;;;;;;1D;;;;;;.
What are the key properties of CID 158645890?
CID 158645890 has a molecular weight of 2507.84 g/mol, XLogP of 13.79, 22 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158645890 is sourced from PubChem (CID 158645890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).