CID 161189819

C106H98B2Br5Cl5F13N22O35S2 — CID 161189819

IUPAC—
SMILESC1CCOC1.COC(OC)OC.N[C@@H]1CNC(=O)C1.Nc1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc(Br)c1N[C@@H]1CNC(=O)C1.Nc1ccc(OC(F)(F)Cl)cc1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c(F)c([N+](=O)[O-])c1.O=C(O)c1cc(Br)c(F)c([N+](=O)[O-])c1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C1C[C@H](Nc2c(Br)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2[N+](=O)[O-])CN1.O=C1C[C@H](n2cnc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(Br)c32)CN1.O=S(=O)(O)O.OB(O)c1cncnc1.[B]=NS
InChIInChI=1S/C19H14BrClF2N4O3.C18H14BrClF2N4O5.C18H16BrClF2N4O3.C14H7BrClF3N2O4.C7H3BrFNO4.C7H6ClF2NO.C7H4FNO4.C4H5BN2O2.C4H8N2O.C4H10O3.C4H8O.BHNS.H2O4S/c20-14-5-10(6-15-17(14)27(9-25-15)12-7-16(28)24-8-12)18(29)26-11-1-3-13(4-2-11)30-19(21,22)23;19-13-5-9(6-14(26(29)30)16(13)24-11-7-15(27)23-8-11)17(28)25-10-1-3-12(4-2-10)31-18(20,21)22;19-13-5-9(6-14(23)16(13)25-11-7-15(27)24-8-11)17(28)26-10-1-3-12(4-2-10)29-18(20,21)22;15-10-5-7(6-11(12(10)17)21(23)24)13(22)20-8-1-3-9(4-2-8)25-14(16,18)19;8-4-1-3(7(11)12)2-5(6(4)9)10(13)14;8-7(9,10)12-6-3-1-5(11)2-4-6;8-5-2-1-4(7(10)11)3-6(5)9(12)13;8-5(9)4-1-6-3-7-2-4;5-3-1-4(7)6-2-3;1-5-4(6-2)7-3;1-2-4-5-3-1;1-2-3;1-5(2,3)4/h1-6,9,12H,7-8H2,(H,24,28)(H,26,29);1-6,11,24H,7-8H2,(H,23,27)(H,25,28);1-6,11,25H,7-8,23H2,(H,24,27)(H,26,28);1-6H,(H,20,22);1-2H,(H,11,12);1-4H,11H2;1-3H,(H,10,11);1-3,8-9H;3H,1-2,5H2,(H,6,7);4H,1-3H3;1-4H2;3H;(H2,1,2,3,4)/t12-;2*11-;;;;;;3-;;;;/m000.....0..../s1
InChIKeyOEPQHKVMMDKSLU-NWOBYNSRSA-N
MW3149.59 g/mol
LogP20.62
Rot. Bonds33

About CID 161189819

CID 161189819 (PubChem CID 161189819) has the molecular formula C106H98B2Br5Cl5F13N22O35S2 and a molecular weight of 3149.59 g/mol.

Molecular Properties

Compound NameCID 161189819
PubChem CID161189819
Molecular FormulaC106H98B2Br5Cl5F13N22O35S2
Molecular Weight3149.59 g/mol
Exact Mass3141.03
IUPAC Name—
SMILESC1CCOC1.COC(OC)OC.N[C@@H]1CNC(=O)C1.Nc1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc(Br)c1N[C@@H]1CNC(=O)C1.Nc1ccc(OC(F)(F)Cl)cc1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c(F)c([N+](=O)[O-])c1.O=C(O)c1cc(Br)c(F)c([N+](=O)[O-])c1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C1C[C@H](Nc2c(Br)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2[N+](=O)[O-])CN1.O=C1C[C@H](n2cnc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(Br)c32)CN1.O=S(=O)(O)O.OB(O)c1cncnc1.[B]=NS
InChIInChI=1S/C19H14BrClF2N4O3.C18H14BrClF2N4O5.C18H16BrClF2N4O3.C14H7BrClF3N2O4.C7H3BrFNO4.C7H6ClF2NO.C7H4FNO4.C4H5BN2O2.C4H8N2O.C4H10O3.C4H8O.BHNS.H2O4S/c20-14-5-10(6-15-17(14)27(9-25-15)12-7-16(28)24-8-12)18(29)26-11-1-3-13(4-2-11)30-19(21,22)23;19-13-5-9(6-14(26(29)30)16(13)24-11-7-15(27)23-8-11)17(28)25-10-1-3-12(4-2-10)31-18(20,21)22;19-13-5-9(6-14(23)16(13)25-11-7-15(27)24-8-11)17(28)26-10-1-3-12(4-2-10)29-18(20,21)22;15-10-5-7(6-11(12(10)17)21(23)24)13(22)20-8-1-3-9(4-2-8)25-14(16,18)19;8-4-1-3(7(11)12)2-5(6(4)9)10(13)14;8-7(9,10)12-6-3-1-5(11)2-4-6;8-5-2-1-4(7(10)11)3-6(5)9(12)13;8-5(9)4-1-6-3-7-2-4;5-3-1-4(7)6-2-3;1-5-4(6-2)7-3;1-2-4-5-3-1;1-2-3;1-5(2,3)4/h1-6,9,12H,7-8H2,(H,24,28)(H,26,29);1-6,11,24H,7-8H2,(H,23,27)(H,25,28);1-6,11,25H,7-8,23H2,(H,24,27)(H,26,28);1-6H,(H,20,22);1-2H,(H,11,12);1-4H,11H2;1-3H,(H,10,11);1-3,8-9H;3H,1-2,5H2,(H,6,7);4H,1-3H3;1-4H2;3H;(H2,1,2,3,4)/t12-;2*11-;;;;;;3-;;;;/m000.....0..../s1
InChIKeyOEPQHKVMMDKSLU-NWOBYNSRSA-N
XLogP20.62
TPSA836.17 Ų
H-Bond Donors20
H-Bond Acceptors42
Rotatable Bonds33
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003149.59
LogP ≤ 520.62
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161189819?
The IUPAC name of CID 161189819 (CID 161189819) is not available.
What is the SMILES notation for CID 161189819?
The canonical SMILES for CID 161189819 is C1CCOC1.COC(OC)OC.N[C@@H]1CNC(=O)C1.Nc1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc(Br)c1N[C@@H]1CNC(=O)C1.Nc1ccc(OC(F)(F)Cl)cc1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c(F)c([N+](=O)[O-])c1.O=C(O)c1cc(Br)c(F)c([N+](=O)[O-])c1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C1C[C@H](Nc2c(Br)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2[N+](=O)[O-])CN1.O=C1C[C@H](n2cnc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(Br)c32)CN1.O=S(=O)(O)O.OB(O)c1cncnc1.[B]=NS.
What is the InChIKey of CID 161189819?
The InChIKey is OEPQHKVMMDKSLU-NWOBYNSRSA-N. The full InChI is InChI=1S/C19H14BrClF2N4O3.C18H14BrClF2N4O5.C18H16BrClF2N4O3.C14H7BrClF3N2O4.C7H3BrFNO4.C7H6ClF2NO.C7H4FNO4.C4H5BN2O2.C4H8N2O.C4H10O3.C4H8O.BHNS.H2O4S/c20-14-5-10(6-15-17(14)27(9-25-15)12-7-16(28)24-8-12)18(29)26-11-1-3-13(4-2-11)30-19(21,22)23;19-13-5-9(6-14(26(29)30)16(13)24-11-7-15(27)23-8-11)17(28)25-10-1-3-12(4-2-10)31-18(20,21)22;19-13-5-9(6-14(23)16(13)25-11-7-15(27)24-8-11)17(28)26-10-1-3-12(4-2-10)29-18(20,21)22;15-10-5-7(6-11(12(10)17)21(23)24)13(22)20-8-1-3-9(4-2-8)25-14(16,18)19;8-4-1-3(7(11)12)2-5(6(4)9)10(13)14;8-7(9,10)12-6-3-1-5(11)2-4-6;8-5-2-1-4(7(10)11)3-6(5)9(12)13;8-5(9)4-1-6-3-7-2-4;5-3-1-4(7)6-2-3;1-5-4(6-2)7-3;1-2-4-5-3-1;1-2-3;1-5(2,3)4/h1-6,9,12H,7-8H2,(H,24,28)(H,26,29);1-6,11,24H,7-8H2,(H,23,27)(H,25,28);1-6,11,25H,7-8,23H2,(H,24,27)(H,26,28);1-6H,(H,20,22);1-2H,(H,11,12);1-4H,11H2;1-3H,(H,10,11);1-3,8-9H;3H,1-2,5H2,(H,6,7);4H,1-3H3;1-4H2;3H;(H2,1,2,3,4)/t12-;2*11-;;;;;;3-;;;;/m000.....0..../s1.
What are the key properties of CID 161189819?
CID 161189819 has a molecular weight of 3149.59 g/mol, XLogP of 20.62, 33 rotatable bonds, 20 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161189819 is sourced from PubChem (CID 161189819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).