CID 159937969

C102H112BBrCl3F5N24O16S10 — CID 159937969

IUPAC—
SMILESC.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3cn[nH]c3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CF.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cn[nH]c3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3cn[nH]c3)cc12.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/C30H24ClF2N7O3.C17H15ClF2N2O.C17H19N5O3.C14H16BrN3O3.C13H11N5O3.C9H15BN2O2.CH3F.CH4.ClH.H2O.S4.S3.S2.H2S/c31-22-6-2-1-4-19(22)20-5-3-7-23(27(20)33)37-30(43)25-11-18(32)14-39(25)26(41)15-40-24-9-8-16(17-12-35-36-13-17)10-21(24)28(38-40)29(34)42;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;1-17(2,3)25-14(23)9-22-13-5-4-10(11-7-19-20-8-11)6-12(13)15(21-22)16(18)24;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;14-13(21)12-9-3-7(8-4-15-16-5-8)1-2-10(9)18(17-12)6-11(19)20;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-2;;;;1-3-4-2;1-3-2;1-2;/h1-10,12-13,18,25H,11,14-15H2,(H2,34,42)(H,35,36)(H,37,43);1-7,10,15,21H,8-9H2,(H,22,23);4-8H,9H2,1-3H3,(H2,18,24)(H,19,20);4-6H,7H2,1-3H3,(H2,16,20);1-5H,6H2,(H2,14,21)(H,15,16)(H,19,20);5-6H,1-4H3,(H,11,12);1H3;1H4;1H;1H2;;;;1H2/t18-,25+;10-,15+;;;;;;;;;;;;/m11............/s1/i/hD
InChIKeyOYZQINOHCGPIHG-DPBCZXGKSA-N
MW2543.91 g/mol
LogP14.68
Rot. Bonds22

About CID 159937969

CID 159937969 (PubChem CID 159937969) has the molecular formula C102H112BBrCl3F5N24O16S10 and a molecular weight of 2543.91 g/mol.

Molecular Properties

Compound NameCID 159937969
PubChem CID159937969
Molecular FormulaC102H112BBrCl3F5N24O16S10
Molecular Weight2543.91 g/mol
Exact Mass2539.42
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3cn[nH]c3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CF.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cn[nH]c3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3cn[nH]c3)cc12.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/C30H24ClF2N7O3.C17H15ClF2N2O.C17H19N5O3.C14H16BrN3O3.C13H11N5O3.C9H15BN2O2.CH3F.CH4.ClH.H2O.S4.S3.S2.H2S/c31-22-6-2-1-4-19(22)20-5-3-7-23(27(20)33)37-30(43)25-11-18(32)14-39(25)26(41)15-40-24-9-8-16(17-12-35-36-13-17)10-21(24)28(38-40)29(34)42;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;1-17(2,3)25-14(23)9-22-13-5-4-10(11-7-19-20-8-11)6-12(13)15(21-22)16(18)24;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;14-13(21)12-9-3-7(8-4-15-16-5-8)1-2-10(9)18(17-12)6-11(19)20;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-2;;;;1-3-4-2;1-3-2;1-2;/h1-10,12-13,18,25H,11,14-15H2,(H2,34,42)(H,35,36)(H,37,43);1-7,10,15,21H,8-9H2,(H,22,23);4-8H,9H2,1-3H3,(H2,18,24)(H,19,20);4-6H,7H2,1-3H3,(H2,16,20);1-5H,6H2,(H2,14,21)(H,15,16)(H,19,20);5-6H,1-4H3,(H,11,12);1H3;1H4;1H;1H2;;;;1H2/t18-,25+;10-,15+;;;;;;;;;;;;/m11............/s1/i/hD
InChIKeyOYZQINOHCGPIHG-DPBCZXGKSA-N
XLogP14.68
TPSA588.76 Ų
H-Bond Donors12
H-Bond Acceptors33
Rotatable Bonds22
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002543.91
LogP ≤ 514.68
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1033

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 159937969?
The IUPAC name of CID 159937969 (CID 159937969) is not available.
What is the SMILES notation for CID 159937969?
The canonical SMILES for CID 159937969 is C.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3cn[nH]c3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CF.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cn[nH]c3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3cn[nH]c3)cc12.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 159937969?
The InChIKey is OYZQINOHCGPIHG-DPBCZXGKSA-N. The full InChI is InChI=1S/C30H24ClF2N7O3.C17H15ClF2N2O.C17H19N5O3.C14H16BrN3O3.C13H11N5O3.C9H15BN2O2.CH3F.CH4.ClH.H2O.S4.S3.S2.H2S/c31-22-6-2-1-4-19(22)20-5-3-7-23(27(20)33)37-30(43)25-11-18(32)14-39(25)26(41)15-40-24-9-8-16(17-12-35-36-13-17)10-21(24)28(38-40)29(34)42;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;1-17(2,3)25-14(23)9-22-13-5-4-10(11-7-19-20-8-11)6-12(13)15(21-22)16(18)24;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;14-13(21)12-9-3-7(8-4-15-16-5-8)1-2-10(9)18(17-12)6-11(19)20;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-2;;;;1-3-4-2;1-3-2;1-2;/h1-10,12-13,18,25H,11,14-15H2,(H2,34,42)(H,35,36)(H,37,43);1-7,10,15,21H,8-9H2,(H,22,23);4-8H,9H2,1-3H3,(H2,18,24)(H,19,20);4-6H,7H2,1-3H3,(H2,16,20);1-5H,6H2,(H2,14,21)(H,15,16)(H,19,20);5-6H,1-4H3,(H,11,12);1H3;1H4;1H;1H2;;;;1H2/t18-,25+;10-,15+;;;;;;;;;;;;/m11............/s1/i/hD.
What are the key properties of CID 159937969?
CID 159937969 has a molecular weight of 2543.91 g/mol, XLogP of 14.68, 22 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159937969 is sourced from PubChem (CID 159937969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).