CID 158315472

C101H100BBrCl3F3N24O16S10 — CID 158315472

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.S.S=S.S=S=S.S=S=S=S.[2H]O
InChIInChI=1S/C32H25ClFN7O3.C18H16ClFN2O.C18H19N5O3.C14H16BrN3O3.C14H11N5O3.C4H5BN2O2.CH3F.ClH.H2O.S4.S3.S2.H2S/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;;;1-3-4-2;1-3-2;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;;;;1H2/t18-,26-,27+;10-,15-,16+;;;;;;;;;;;/m11.........../s1/i/hD
InChIKeyBOEVHEUTUGOHMJ-FXTOQBMUSA-N
MW2481.81 g/mol
LogP11.80
Rot. Bonds22

About CID 158315472

CID 158315472 (PubChem CID 158315472) has the molecular formula C101H100BBrCl3F3N24O16S10 and a molecular weight of 2481.81 g/mol.

Molecular Properties

Compound NameCID 158315472
PubChem CID158315472
Molecular FormulaC101H100BBrCl3F3N24O16S10
Molecular Weight2481.81 g/mol
Exact Mass2477.33
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.S.S=S.S=S=S.S=S=S=S.[2H]O
InChIInChI=1S/C32H25ClFN7O3.C18H16ClFN2O.C18H19N5O3.C14H16BrN3O3.C14H11N5O3.C4H5BN2O2.CH3F.ClH.H2O.S4.S3.S2.H2S/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;;;1-3-4-2;1-3-2;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;;;;1H2/t18-,26-,27+;10-,15-,16+;;;;;;;;;;;/m11.........../s1/i/hD
InChIKeyBOEVHEUTUGOHMJ-FXTOQBMUSA-N
XLogP11.80
TPSA599.16 Ų
H-Bond Donors10
H-Bond Acceptors37
Rotatable Bonds22
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002481.81
LogP ≤ 511.80
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 158315472?
The IUPAC name of CID 158315472 (CID 158315472) is not available.
What is the SMILES notation for CID 158315472?
The canonical SMILES for CID 158315472 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.S.S=S.S=S=S.S=S=S=S.[2H]O.
What is the InChIKey of CID 158315472?
The InChIKey is BOEVHEUTUGOHMJ-FXTOQBMUSA-N. The full InChI is InChI=1S/C32H25ClFN7O3.C18H16ClFN2O.C18H19N5O3.C14H16BrN3O3.C14H11N5O3.C4H5BN2O2.CH3F.ClH.H2O.S4.S3.S2.H2S/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;;;1-3-4-2;1-3-2;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;;;;1H2/t18-,26-,27+;10-,15-,16+;;;;;;;;;;;/m11.........../s1/i/hD.
What are the key properties of CID 158315472?
CID 158315472 has a molecular weight of 2481.81 g/mol, XLogP of 11.80, 22 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158315472 is sourced from PubChem (CID 158315472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).