CID 161062557

C157H169B7Cl3F16I459N27O18-3 — CID 161062557

IUPAC—
SMILESC#Cc1ccccc1CC(=O)OC.CB(O)CC1CCNCC1.COC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(N3CCC(N[B]C=O)CC3)cc2)ncc1C(F)(F)F.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(N3CCC(N[B]C=O)CC3)cc2)ncc1C(F)(F)F.FC(F)(F)c1cnc(Cl)nc1Cl.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(N3CCC(N[B]C=O)CC3)cc2)ncc1C(F)(F)F.Nc1ccc(N2CCC(N[B]C=O)CC2)cc1.O=C[B]NC1CCN(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.O=C[B]NC1CCN(c2ccc([N+](=O)[O-])cc2)CC1.O=[N+]([O-])c1ccc(F)cc1
InChIInChI=1S/C29H31BF3N4O3.C29H27BF3N4O3.C28H30BF3N5O2.C18H18BClF3N4O.C12H15BN3O3.C12H17BN3O.C11H10O2.C7H16BNO.C6H4FNO2.C5HCl2F3N2.I79.I78.I77.I76.I75.I74/c2*1-40-28(39)17-22-5-3-2-4-21(22)8-11-26-25(29(31,32)33)18-34-27(35-26)16-20-6-9-24(10-7-20)37-14-12-23(13-15-37)36-30-19-38;30-28(31,32)24-17-34-27(35-25(24)10-7-20-3-1-2-4-21(20)16-26(33)39)15-19-5-8-23(9-6-19)37-13-11-22(12-14-37)36-29-18-38;20-17-15(18(21,22)23)10-24-16(25-17)9-12-1-3-14(4-2-12)27-7-5-13(6-8-27)26-19-11-28;17-9-13-14-10-5-7-15(8-6-10)11-1-3-12(4-2-11)16(18)19;14-10-1-3-12(4-2-10)16-7-5-11(6-8-16)15-13-9-17;1-3-9-6-4-5-7-10(9)8-11(12)13-2;1-8(10)6-7-2-4-9-5-3-7;7-5-1-3-6(4-2-5)8(9)10;6-3-2(5(8,9)10)1-11-4(7)12-3;1-41-43(4)45(6)47(8)49(10)51(12)53(14)55(16)57(18)59(20)61(22)63(24)65(26)67(28)69(30)71(32)73(34)75(36)77(38)79(40)78(39)76(37)74(35)72(33)70(31)68(29)66(27)64(25)62(23)60(21)58(19)56(17)54(15)52(13)50(11)48(9)46(7)44(5)42(2)3;1-41(2)43(5)45(7)47(9)49(11)51(13)53(15)55(17)57(19)59(21)61(23)63(25)65(27)67(29)69(31)71(33)73(35)75(37)77(39)78(40)76(38)74(36)72(34)70(32)68(30)66(28)64(26)62(24)60(22)58(20)56(18)54(16)52(14)50(12)48(10)46(8)44(6)42(3)4;1-40-42(4)44(6)46(8)48(10)50(12)52(14)54(16)56(18)58(20)60(22)62(24)64(26)66(28)68(30)70(32)72(34)74(36)76(38)77(39)75(37)73(35)71(33)69(31)67(29)65(27)63(25)61(23)59(21)57(19)55(17)53(15)51(13)49(11)47(9)45(7)43(5)41(2)3;1-40(2)42(5)44(7)46(9)48(11)50(13)52(15)54(17)56(19)58(21)60(23)62(25)64(27)66(29)68(31)70(33)72(35)74(37)76(39)75(38)73(36)71(34)69(32)67(30)65(28)63(26)61(24)59(22)57(20)55(18)53(16)51(14)49(12)47(10)45(8)43(6)41(3)4;1-39-41(4)43(6)45(8)47(10)49(12)51(14)53(16)55(18)57(20)59(22)61(24)63(26)65(28)67(30)69(32)71(34)73(36)75(38)74(37)72(35)70(33)68(31)66(29)64(27)62(25)60(23)58(21)56(19)54(17)52(15)50(13)48(11)46(9)44(7)42(5)40(2)3;1-39(2)41(5)43(7)45(9)47(11)49(13)51(15)53(17)55(19)57(21)59(23)61(25)63(27)65(29)67(31)69(33)71(35)73(37)74(38)72(36)70(34)68(32)66(30)64(28)62(26)60(24)58(22)56(20)54(18)52(16)50(14)48(12)46(10)44(8)42(6)40(3)4/h2-7,9-10,18-19,23,36H,8,11-17H2,1H3;2-7,9-10,18-19,23,36H,12-17H2,1H3;1-6,8-9,17-18,22,36H,7,10-16H2,(H2,33,39);1-4,10-11,13,26H,5-9H2;1-4,9-10,14H,5-8H2;1-4,9,11,15H,5-8,14H2;1,4-7H,8H2,2H3;7,9-10H,2-6H2,1H3;1-4H;1H;;;;;;/q;;;;;;;;;;-1;;-1;;-1;
InChIKeyMXUJNUSMZDKJNE-UHFFFAOYSA-N
MW61457.20 g/mol
LogP416.91
Rot. Bonds269

About CID 161062557

CID 161062557 (PubChem CID 161062557) has the molecular formula C157H169B7Cl3F16I459N27O18-3 and a molecular weight of 61457.20 g/mol.

Molecular Properties

Compound NameCID 161062557
PubChem CID161062557
Molecular FormulaC157H169B7Cl3F16I459N27O18-3
Molecular Weight61457.20 g/mol
Exact Mass61455.41
IUPAC Name—
SMILESC#Cc1ccccc1CC(=O)OC.CB(O)CC1CCNCC1.COC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(N3CCC(N[B]C=O)CC3)cc2)ncc1C(F)(F)F.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(N3CCC(N[B]C=O)CC3)cc2)ncc1C(F)(F)F.FC(F)(F)c1cnc(Cl)nc1Cl.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(N3CCC(N[B]C=O)CC3)cc2)ncc1C(F)(F)F.Nc1ccc(N2CCC(N[B]C=O)CC2)cc1.O=C[B]NC1CCN(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.O=C[B]NC1CCN(c2ccc([N+](=O)[O-])cc2)CC1.O=[N+]([O-])c1ccc(F)cc1
InChIInChI=1S/C29H31BF3N4O3.C29H27BF3N4O3.C28H30BF3N5O2.C18H18BClF3N4O.C12H15BN3O3.C12H17BN3O.C11H10O2.C7H16BNO.C6H4FNO2.C5HCl2F3N2.I79.I78.I77.I76.I75.I74/c2*1-40-28(39)17-22-5-3-2-4-21(22)8-11-26-25(29(31,32)33)18-34-27(35-26)16-20-6-9-24(10-7-20)37-14-12-23(13-15-37)36-30-19-38;30-28(31,32)24-17-34-27(35-25(24)10-7-20-3-1-2-4-21(20)16-26(33)39)15-19-5-8-23(9-6-19)37-13-11-22(12-14-37)36-29-18-38;20-17-15(18(21,22)23)10-24-16(25-17)9-12-1-3-14(4-2-12)27-7-5-13(6-8-27)26-19-11-28;17-9-13-14-10-5-7-15(8-6-10)11-1-3-12(4-2-11)16(18)19;14-10-1-3-12(4-2-10)16-7-5-11(6-8-16)15-13-9-17;1-3-9-6-4-5-7-10(9)8-11(12)13-2;1-8(10)6-7-2-4-9-5-3-7;7-5-1-3-6(4-2-5)8(9)10;6-3-2(5(8,9)10)1-11-4(7)12-3;1-41-43(4)45(6)47(8)49(10)51(12)53(14)55(16)57(18)59(20)61(22)63(24)65(26)67(28)69(30)71(32)73(34)75(36)77(38)79(40)78(39)76(37)74(35)72(33)70(31)68(29)66(27)64(25)62(23)60(21)58(19)56(17)54(15)52(13)50(11)48(9)46(7)44(5)42(2)3;1-41(2)43(5)45(7)47(9)49(11)51(13)53(15)55(17)57(19)59(21)61(23)63(25)65(27)67(29)69(31)71(33)73(35)75(37)77(39)78(40)76(38)74(36)72(34)70(32)68(30)66(28)64(26)62(24)60(22)58(20)56(18)54(16)52(14)50(12)48(10)46(8)44(6)42(3)4;1-40-42(4)44(6)46(8)48(10)50(12)52(14)54(16)56(18)58(20)60(22)62(24)64(26)66(28)68(30)70(32)72(34)74(36)76(38)77(39)75(37)73(35)71(33)69(31)67(29)65(27)63(25)61(23)59(21)57(19)55(17)53(15)51(13)49(11)47(9)45(7)43(5)41(2)3;1-40(2)42(5)44(7)46(9)48(11)50(13)52(15)54(17)56(19)58(21)60(23)62(25)64(27)66(29)68(31)70(33)72(35)74(37)76(39)75(38)73(36)71(34)69(32)67(30)65(28)63(26)61(24)59(22)57(20)55(18)53(16)51(14)49(12)47(10)45(8)43(6)41(3)4;1-39-41(4)43(6)45(8)47(10)49(12)51(14)53(16)55(18)57(20)59(22)61(24)63(26)65(28)67(30)69(32)71(34)73(36)75(38)74(37)72(35)70(33)68(31)66(29)64(27)62(25)60(23)58(21)56(19)54(17)52(15)50(13)48(11)46(9)44(7)42(5)40(2)3;1-39(2)41(5)43(7)45(9)47(11)49(13)51(15)53(17)55(19)57(21)59(23)61(25)63(27)65(29)67(31)69(33)71(35)73(37)74(38)72(36)70(34)68(32)66(30)64(28)62(26)60(24)58(22)56(20)54(18)52(16)50(14)48(12)46(10)44(8)42(6)40(3)4/h2-7,9-10,18-19,23,36H,8,11-17H2,1H3;2-7,9-10,18-19,23,36H,12-17H2,1H3;1-6,8-9,17-18,22,36H,7,10-16H2,(H2,33,39);1-4,10-11,13,26H,5-9H2;1-4,9-10,14H,5-8H2;1-4,9,11,15H,5-8,14H2;1,4-7H,8H2,2H3;7,9-10H,2-6H2,1H3;1-4H;1H;;;;;;/q;;;;;;;;;;-1;;-1;;-1;
InChIKeyMXUJNUSMZDKJNE-UHFFFAOYSA-N
XLogP416.91
TPSA589.49 Ų
H-Bond Donors10
H-Bond Acceptors42
Rotatable Bonds269
Heavy Atoms687
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 50061457.20
LogP ≤ 5416.91
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1042

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Related Compounds

CID 157329157
CID 157329157
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CID 157386855
CID 157390232
CID 157390232
CID 157390734
CID 157390734
CID 157930639
CID 157930639
CID 158058469
CID 158058469
CID 158176666
CID 158176666
CID 158394259
CID 158394259
CID 158537917
CID 158537917
CID 158857319
CID 158857319
CID 159120023
CID 159120023

Frequently Asked Questions

What is the IUPAC name of CID 161062557?
The IUPAC name of CID 161062557 (CID 161062557) is not available.
What is the SMILES notation for CID 161062557?
The canonical SMILES for CID 161062557 is C#Cc1ccccc1CC(=O)OC.CB(O)CC1CCNCC1.COC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(N3CCC(N[B]C=O)CC3)cc2)ncc1C(F)(F)F.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(N3CCC(N[B]C=O)CC3)cc2)ncc1C(F)(F)F.FC(F)(F)c1cnc(Cl)nc1Cl.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(N3CCC(N[B]C=O)CC3)cc2)ncc1C(F)(F)F.Nc1ccc(N2CCC(N[B]C=O)CC2)cc1.O=C[B]NC1CCN(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.O=C[B]NC1CCN(c2ccc([N+](=O)[O-])cc2)CC1.O=[N+]([O-])c1ccc(F)cc1.
What is the InChIKey of CID 161062557?
The InChIKey is MXUJNUSMZDKJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BF3N4O3.C29H27BF3N4O3.C28H30BF3N5O2.C18H18BClF3N4O.C12H15BN3O3.C12H17BN3O.C11H10O2.C7H16BNO.C6H4FNO2.C5HCl2F3N2.I79.I78.I77.I76.I75.I74/c2*1-40-28(39)17-22-5-3-2-4-21(22)8-11-26-25(29(31,32)33)18-34-27(35-26)16-20-6-9-24(10-7-20)37-14-12-23(13-15-37)36-30-19-38;30-28(31,32)24-17-34-27(35-25(24)10-7-20-3-1-2-4-21(20)16-26(33)39)15-19-5-8-23(9-6-19)37-13-11-22(12-14-37)36-29-18-38;20-17-15(18(21,22)23)10-24-16(25-17)9-12-1-3-14(4-2-12)27-7-5-13(6-8-27)26-19-11-28;17-9-13-14-10-5-7-15(8-6-10)11-1-3-12(4-2-11)16(18)19;14-10-1-3-12(4-2-10)16-7-5-11(6-8-16)15-13-9-17;1-3-9-6-4-5-7-10(9)8-11(12)13-2;1-8(10)6-7-2-4-9-5-3-7;7-5-1-3-6(4-2-5)8(9)10;6-3-2(5(8,9)10)1-11-4(7)12-3;1-41-43(4)45(6)47(8)49(10)51(12)53(14)55(16)57(18)59(20)61(22)63(24)65(26)67(28)69(30)71(32)73(34)75(36)77(38)79(40)78(39)76(37)74(35)72(33)70(31)68(29)66(27)64(25)62(23)60(21)58(19)56(17)54(15)52(13)50(11)48(9)46(7)44(5)42(2)3;1-41(2)43(5)45(7)47(9)49(11)51(13)53(15)55(17)57(19)59(21)61(23)63(25)65(27)67(29)69(31)71(33)73(35)75(37)77(39)78(40)76(38)74(36)72(34)70(32)68(30)66(28)64(26)62(24)60(22)58(20)56(18)54(16)52(14)50(12)48(10)46(8)44(6)42(3)4;1-40-42(4)44(6)46(8)48(10)50(12)52(14)54(16)56(18)58(20)60(22)62(24)64(26)66(28)68(30)70(32)72(34)74(36)76(38)77(39)75(37)73(35)71(33)69(31)67(29)65(27)63(25)61(23)59(21)57(19)55(17)53(15)51(13)49(11)47(9)45(7)43(5)41(2)3;1-40(2)42(5)44(7)46(9)48(11)50(13)52(15)54(17)56(19)58(21)60(23)62(25)64(27)66(29)68(31)70(33)72(35)74(37)76(39)75(38)73(36)71(34)69(32)67(30)65(28)63(26)61(24)59(22)57(20)55(18)53(16)51(14)49(12)47(10)45(8)43(6)41(3)4;1-39-41(4)43(6)45(8)47(10)49(12)51(14)53(16)55(18)57(20)59(22)61(24)63(26)65(28)67(30)69(32)71(34)73(36)75(38)74(37)72(35)70(33)68(31)66(29)64(27)62(25)60(23)58(21)56(19)54(17)52(15)50(13)48(11)46(9)44(7)42(5)40(2)3;1-39(2)41(5)43(7)45(9)47(11)49(13)51(15)53(17)55(19)57(21)59(23)61(25)63(27)65(29)67(31)69(33)71(35)73(37)74(38)72(36)70(34)68(32)66(30)64(28)62(26)60(24)58(22)56(20)54(18)52(16)50(14)48(12)46(10)44(8)42(6)40(3)4/h2-7,9-10,18-19,23,36H,8,11-17H2,1H3;2-7,9-10,18-19,23,36H,12-17H2,1H3;1-6,8-9,17-18,22,36H,7,10-16H2,(H2,33,39);1-4,10-11,13,26H,5-9H2;1-4,9-10,14H,5-8H2;1-4,9,11,15H,5-8,14H2;1,4-7H,8H2,2H3;7,9-10H,2-6H2,1H3;1-4H;1H;;;;;;/q;;;;;;;;;;-1;;-1;;-1;.
What are the key properties of CID 161062557?
CID 161062557 has a molecular weight of 61457.20 g/mol, XLogP of 416.91, 269 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161062557 is sourced from PubChem (CID 161062557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).