CID 158138780

C116H153B2ClI3N30O15S4- — CID 158138780

IUPAC—
SMILESC.C.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@H]2CNC[C@H]2C1.CNC1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1.COc1nsc(CC(=O)Oc2ccccc2)n1.COc1nsc(NC(=O)N2C[C@H]3CC(N(C)c4ncnc5[nH]ccc45)C[C@H]3C2)n1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4C[C@@H]5CN(C(=O)OC(C)(C)C)C[C@@H]5C4)ncnc32)cc1.I[I-]I.[B][B]
InChIInChI=1S/C26H33N5O4S.C19H27N5O2.C18H22N8O2S.C14H19N5.C13H10ClN3O2S.C13H24N2O2.C11H10N2O3S.2CH4.B2.I3/c1-17-6-8-21(9-7-17)36(33,34)31-11-10-22-23(27-16-28-24(22)31)29(5)20-12-18-14-30(15-19(18)13-20)25(32)35-26(2,3)4;1-19(2,3)26-18(25)24-9-12-7-14(8-13(12)10-24)23(4)17-15-5-6-20-16(15)21-11-22-17;1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)24-29-17;1-19(11-4-9-6-15-7-10(9)5-11)14-12-2-3-16-13(12)17-8-18-14;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;1-13(2,3)17-12(16)15-7-9-5-11(14-4)6-10(9)8-15;1-15-11-12-9(17-13-11)7-10(14)16-8-5-3-2-4-6-8;;;1-2;1-3-2/h6-11,16,18-20H,12-15H2,1-5H3;5-6,11-14H,7-10H2,1-4H3,(H,20,21,22);3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27);2-3,8-11,15H,4-7H2,1H3,(H,16,17,18);2-8H,1H3;9-11,14H,5-8H2,1-4H3;2-6H,7H2,1H3;2*1H4;;/q;;;;;;;;;;-1/t18-,19+,20?;12-,13+,14?;10-,11+,12?;9-,10+,11?;;9-,10+,11?;;;;;
InChIKeyNIYQRBBXHXEMTB-AULNKTOVSA-N
MW2773.75 g/mol
LogP16.15
Rot. Bonds19

About CID 158138780

CID 158138780 (PubChem CID 158138780) has the molecular formula C116H153B2ClI3N30O15S4- and a molecular weight of 2773.75 g/mol.

Molecular Properties

Compound NameCID 158138780
PubChem CID158138780
Molecular FormulaC116H153B2ClI3N30O15S4-
Molecular Weight2773.75 g/mol
Exact Mass2771.80
IUPAC Name—
SMILESC.C.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@H]2CNC[C@H]2C1.CNC1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1.COc1nsc(CC(=O)Oc2ccccc2)n1.COc1nsc(NC(=O)N2C[C@H]3CC(N(C)c4ncnc5[nH]ccc45)C[C@H]3C2)n1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4C[C@@H]5CN(C(=O)OC(C)(C)C)C[C@@H]5C4)ncnc32)cc1.I[I-]I.[B][B]
InChIInChI=1S/C26H33N5O4S.C19H27N5O2.C18H22N8O2S.C14H19N5.C13H10ClN3O2S.C13H24N2O2.C11H10N2O3S.2CH4.B2.I3/c1-17-6-8-21(9-7-17)36(33,34)31-11-10-22-23(27-16-28-24(22)31)29(5)20-12-18-14-30(15-19(18)13-20)25(32)35-26(2,3)4;1-19(2,3)26-18(25)24-9-12-7-14(8-13(12)10-24)23(4)17-15-5-6-20-16(15)21-11-22-17;1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)24-29-17;1-19(11-4-9-6-15-7-10(9)5-11)14-12-2-3-16-13(12)17-8-18-14;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;1-13(2,3)17-12(16)15-7-9-5-11(14-4)6-10(9)8-15;1-15-11-12-9(17-13-11)7-10(14)16-8-5-3-2-4-6-8;;;1-2;1-3-2/h6-11,16,18-20H,12-15H2,1-5H3;5-6,11-14H,7-10H2,1-4H3,(H,20,21,22);3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27);2-3,8-11,15H,4-7H2,1H3,(H,16,17,18);2-8H,1H3;9-11,14H,5-8H2,1-4H3;2-6H,7H2,1H3;2*1H4;;/q;;;;;;;;;;-1/t18-,19+,20?;12-,13+,14?;10-,11+,12?;9-,10+,11?;;9-,10+,11?;;;;;
InChIKeyNIYQRBBXHXEMTB-AULNKTOVSA-N
XLogP16.15
TPSA508.71 Ų
H-Bond Donors6
H-Bond Acceptors39
Rotatable Bonds19
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002773.75
LogP ≤ 516.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158138780?
The IUPAC name of CID 158138780 (CID 158138780) is not available.
What is the SMILES notation for CID 158138780?
The canonical SMILES for CID 158138780 is C.C.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@H]2CNC[C@H]2C1.CNC1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1.COc1nsc(CC(=O)Oc2ccccc2)n1.COc1nsc(NC(=O)N2C[C@H]3CC(N(C)c4ncnc5[nH]ccc45)C[C@H]3C2)n1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4C[C@@H]5CN(C(=O)OC(C)(C)C)C[C@@H]5C4)ncnc32)cc1.I[I-]I.[B][B].
What is the InChIKey of CID 158138780?
The InChIKey is NIYQRBBXHXEMTB-AULNKTOVSA-N. The full InChI is InChI=1S/C26H33N5O4S.C19H27N5O2.C18H22N8O2S.C14H19N5.C13H10ClN3O2S.C13H24N2O2.C11H10N2O3S.2CH4.B2.I3/c1-17-6-8-21(9-7-17)36(33,34)31-11-10-22-23(27-16-28-24(22)31)29(5)20-12-18-14-30(15-19(18)13-20)25(32)35-26(2,3)4;1-19(2,3)26-18(25)24-9-12-7-14(8-13(12)10-24)23(4)17-15-5-6-20-16(15)21-11-22-17;1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)24-29-17;1-19(11-4-9-6-15-7-10(9)5-11)14-12-2-3-16-13(12)17-8-18-14;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;1-13(2,3)17-12(16)15-7-9-5-11(14-4)6-10(9)8-15;1-15-11-12-9(17-13-11)7-10(14)16-8-5-3-2-4-6-8;;;1-2;1-3-2/h6-11,16,18-20H,12-15H2,1-5H3;5-6,11-14H,7-10H2,1-4H3,(H,20,21,22);3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27);2-3,8-11,15H,4-7H2,1H3,(H,16,17,18);2-8H,1H3;9-11,14H,5-8H2,1-4H3;2-6H,7H2,1H3;2*1H4;;/q;;;;;;;;;;-1/t18-,19+,20?;12-,13+,14?;10-,11+,12?;9-,10+,11?;;9-,10+,11?;;;;;.
What are the key properties of CID 158138780?
CID 158138780 has a molecular weight of 2773.75 g/mol, XLogP of 16.15, 19 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158138780 is sourced from PubChem (CID 158138780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).