CID 161149626

C82H72BBr3Cl5F4N14NaO13S6 — CID 161149626

IUPAC—
SMILESC.CC1(C)OB(c2cccc(CC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)OC1(C)C.N#CNC(=O)c1ccc(Cl)c(-c2cccc(CC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)c1.N#CNC(=O)c1ccc(Cl)c(Br)c1.N#C[NH-].O=C(Cl)c1ccc(Cl)c(Br)c1.O=C(O)c1ccc(Cl)c(Br)c1.S.S=S.S=S=S.[Na+]
InChIInChI=1S/C30H23ClF2N6O4.C28H31BF2N4O5.C8H4BrClN2O.C7H3BrCl2O.C7H4BrClO2.CHN2.CH4.Na.S3.S2.H2S/c31-22-9-8-17(30(43)36-15-34)10-21(22)19-6-3-4-16(27(19)33)11-25(40)24-12-18(32)13-38(24)26(41)14-39-23-7-2-1-5-20(23)28(37-39)29(35)42;1-27(2)28(3,4)40-29(39-27)19-10-7-8-16(24(19)31)12-22(36)21-13-17(30)14-34(21)23(37)15-35-20-11-6-5-9-18(20)25(33-35)26(32)38;9-6-3-5(1-2-7(6)10)8(13)12-4-11;2*8-5-3-4(7(10)11)1-2-6(5)9;2-1-3;;;1-3-2;1-2;/h1-10,18,24H,11-14H2,(H2,35,42)(H,36,43);5-11,17,21H,12-15H2,1-4H3,(H2,32,38);1-3H,(H,12,13);1-3H;1-3H,(H,10,11);2H;1H4;;;;1H2/q;;;;;-1;;+1;;;/t18-,24+;17-,21+;;;;;;;;;/m11........./s1
InChIKeyUOMUIUZHSOQMSO-PAMHRHBHSA-N
MW2180.74 g/mol
LogP12.74
Rot. Bonds18

About CID 161149626

CID 161149626 (PubChem CID 161149626) has the molecular formula C82H72BBr3Cl5F4N14NaO13S6 and a molecular weight of 2180.74 g/mol.

Molecular Properties

Compound NameCID 161149626
PubChem CID161149626
Molecular FormulaC82H72BBr3Cl5F4N14NaO13S6
Molecular Weight2180.74 g/mol
Exact Mass2173.96
IUPAC Name—
SMILESC.CC1(C)OB(c2cccc(CC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)OC1(C)C.N#CNC(=O)c1ccc(Cl)c(-c2cccc(CC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)c1.N#CNC(=O)c1ccc(Cl)c(Br)c1.N#C[NH-].O=C(Cl)c1ccc(Cl)c(Br)c1.O=C(O)c1ccc(Cl)c(Br)c1.S.S=S.S=S=S.[Na+]
InChIInChI=1S/C30H23ClF2N6O4.C28H31BF2N4O5.C8H4BrClN2O.C7H3BrCl2O.C7H4BrClO2.CHN2.CH4.Na.S3.S2.H2S/c31-22-9-8-17(30(43)36-15-34)10-21(22)19-6-3-4-16(27(19)33)11-25(40)24-12-18(32)13-38(24)26(41)14-39-23-7-2-1-5-20(23)28(37-39)29(35)42;1-27(2)28(3,4)40-29(39-27)19-10-7-8-16(24(19)31)12-22(36)21-13-17(30)14-34(21)23(37)15-35-20-11-6-5-9-18(20)25(33-35)26(32)38;9-6-3-5(1-2-7(6)10)8(13)12-4-11;2*8-5-3-4(7(10)11)1-2-6(5)9;2-1-3;;;1-3-2;1-2;/h1-10,18,24H,11-14H2,(H2,35,42)(H,36,43);5-11,17,21H,12-15H2,1-4H3,(H2,32,38);1-3H,(H,12,13);1-3H;1-3H,(H,10,11);2H;1H4;;;;1H2/q;;;;;-1;;+1;;;/t18-,24+;17-,21+;;;;;;;;;/m11........./s1
InChIKeyUOMUIUZHSOQMSO-PAMHRHBHSA-N
XLogP12.74
TPSA422.78 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002180.74
LogP ≤ 512.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161149626?
The IUPAC name of CID 161149626 (CID 161149626) is not available.
What is the SMILES notation for CID 161149626?
The canonical SMILES for CID 161149626 is C.CC1(C)OB(c2cccc(CC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)OC1(C)C.N#CNC(=O)c1ccc(Cl)c(-c2cccc(CC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)c1.N#CNC(=O)c1ccc(Cl)c(Br)c1.N#C[NH-].O=C(Cl)c1ccc(Cl)c(Br)c1.O=C(O)c1ccc(Cl)c(Br)c1.S.S=S.S=S=S.[Na+].
What is the InChIKey of CID 161149626?
The InChIKey is UOMUIUZHSOQMSO-PAMHRHBHSA-N. The full InChI is InChI=1S/C30H23ClF2N6O4.C28H31BF2N4O5.C8H4BrClN2O.C7H3BrCl2O.C7H4BrClO2.CHN2.CH4.Na.S3.S2.H2S/c31-22-9-8-17(30(43)36-15-34)10-21(22)19-6-3-4-16(27(19)33)11-25(40)24-12-18(32)13-38(24)26(41)14-39-23-7-2-1-5-20(23)28(37-39)29(35)42;1-27(2)28(3,4)40-29(39-27)19-10-7-8-16(24(19)31)12-22(36)21-13-17(30)14-34(21)23(37)15-35-20-11-6-5-9-18(20)25(33-35)26(32)38;9-6-3-5(1-2-7(6)10)8(13)12-4-11;2*8-5-3-4(7(10)11)1-2-6(5)9;2-1-3;;;1-3-2;1-2;/h1-10,18,24H,11-14H2,(H2,35,42)(H,36,43);5-11,17,21H,12-15H2,1-4H3,(H2,32,38);1-3H,(H,12,13);1-3H;1-3H,(H,10,11);2H;1H4;;;;1H2/q;;;;;-1;;+1;;;/t18-,24+;17-,21+;;;;;;;;;/m11........./s1.
What are the key properties of CID 161149626?
CID 161149626 has a molecular weight of 2180.74 g/mol, XLogP of 12.74, 18 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161149626 is sourced from PubChem (CID 161149626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).