CID 158176666

C152H157B5ClF18I495LiN30O13-4 — CID 158176666

IUPAC—
SMILESC.CCOC(=O)Cc1cncnc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.CCOC(=O)Cc1cncnc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.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.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(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(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)Cc1cncnc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cncnc1CCc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.O=[C-]Cc1cncnc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.[Li+].[OH-]
InChIInChI=1S/C28H30BF3N5O3.C28H26BF3N5O3.C26H27BF3N6O2.C26H25BF3N5O2.C25H27F3N6O.C18H17BClF3N3O.CH4.I114.I113.I112.I111.I45.Li.H2O/c2*1-2-40-27(39)14-22-15-33-18-35-24(22)7-8-25-23(28(30,31)32)16-34-26(36-25)13-19-3-5-20(6-4-19)21-9-11-37(12-10-21)29-17-38;28-26(29,30)21-14-33-25(35-23(21)6-5-22-20(12-24(31)38)13-32-16-34-22)11-17-1-3-18(4-2-17)19-7-9-36(10-8-19)27-15-37;28-26(29,30)22-15-32-25(34-24(22)6-5-23-21(9-12-36)14-31-17-33-23)13-18-1-3-19(4-2-18)20-7-10-35(11-8-20)27-16-37;26-25(27,28)20-14-32-24(11-16-1-3-17(4-2-16)18-7-9-30-10-8-18)34-22(20)6-5-21-19(12-23(29)35)13-31-15-33-21;20-17-15(18(21,22)23)10-24-16(25-17)9-12-1-3-13(4-2-12)14-5-7-26(8-6-14)19-11-27;;1-59(2)61(5)63(7)65(9)67(11)69(13)71(15)73(17)75(19)77(21)79(23)81(25)83(27)85(29)87(31)89(33)91(35)93(37)95(39)97(41)99(43)101(45)103(47)105(49)107(51)109(53)111(55)113(57)114(58)112(56)110(54)108(52)106(50)104(48)102(46)100(44)98(42)96(40)94(38)92(36)90(34)88(32)86(30)84(28)82(26)80(24)78(22)76(20)74(18)72(16)70(14)68(12)66(10)64(8)62(6)60(3)4;1-58-60(4)62(6)64(8)66(10)68(12)70(14)72(16)74(18)76(20)78(22)80(24)82(26)84(28)86(30)88(32)90(34)92(36)94(38)96(40)98(42)100(44)102(46)104(48)106(50)108(52)110(54)112(56)113(57)111(55)109(53)107(51)105(49)103(47)101(45)99(43)97(41)95(39)93(37)91(35)89(33)87(31)85(29)83(27)81(25)79(23)77(21)75(19)73(17)71(15)69(13)67(11)65(9)63(7)61(5)59(2)3;1-58(2)60(5)62(7)64(9)66(11)68(13)70(15)72(17)74(19)76(21)78(23)80(25)82(27)84(29)86(31)88(33)90(35)92(37)94(39)96(41)98(43)100(45)102(47)104(49)106(51)108(53)110(55)112(57)111(56)109(54)107(52)105(50)103(48)101(46)99(44)97(42)95(40)93(38)91(36)89(34)87(32)85(30)83(28)81(26)79(24)77(22)75(20)73(18)71(16)69(14)67(12)65(10)63(8)61(6)59(3)4;1-57-59(4)61(6)63(8)65(10)67(12)69(14)71(16)73(18)75(20)77(22)79(24)81(26)83(28)85(30)87(32)89(34)91(36)93(38)95(40)97(42)99(44)101(46)103(48)105(50)107(52)109(54)111(56)110(55)108(53)106(51)104(49)102(47)100(45)98(43)96(41)94(39)92(37)90(35)88(33)86(31)84(29)82(27)80(25)78(23)76(21)74(19)72(17)70(15)68(13)66(11)64(9)62(7)60(5)58(2)3;1-24-26(4)28(6)30(8)32(10)34(12)36(14)38(16)40(18)42(20)44(22)45(23)43(21)41(19)39(17)37(15)35(13)33(11)31(9)29(7)27(5)25(2)3;;/h3-6,15-18,21H,2,7-14H2,1H3;3-6,15-18,21H,2,9-14H2,1H3;1-4,13-16,19H,5-12H2,(H2,31,38);1-4,14-17,20H,5-11,13H2;1-4,13-15,18,30H,5-12H2,(H2,29,35);1-4,10-11,14H,5-9H2;1H4;;;;;;;1H2/q;;;-1;;;;;-1;;2*-1;+1;/p-1
InChIKeyPVBXTHMUQAWCHX-UHFFFAOYSA-M
MW65868.02 g/mol
LogP444.23
Rot. Bonds291

About CID 158176666

CID 158176666 (PubChem CID 158176666) has the molecular formula C152H157B5ClF18I495LiN30O13-4 and a molecular weight of 65868.02 g/mol.

Molecular Properties

Compound NameCID 158176666
PubChem CID158176666
Molecular FormulaC152H157B5ClF18I495LiN30O13-4
Molecular Weight65868.02 g/mol
Exact Mass65866.97
IUPAC Name—
SMILESC.CCOC(=O)Cc1cncnc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.CCOC(=O)Cc1cncnc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.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.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(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(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)Cc1cncnc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cncnc1CCc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.O=[C-]Cc1cncnc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.[Li+].[OH-]
InChIInChI=1S/C28H30BF3N5O3.C28H26BF3N5O3.C26H27BF3N6O2.C26H25BF3N5O2.C25H27F3N6O.C18H17BClF3N3O.CH4.I114.I113.I112.I111.I45.Li.H2O/c2*1-2-40-27(39)14-22-15-33-18-35-24(22)7-8-25-23(28(30,31)32)16-34-26(36-25)13-19-3-5-20(6-4-19)21-9-11-37(12-10-21)29-17-38;28-26(29,30)21-14-33-25(35-23(21)6-5-22-20(12-24(31)38)13-32-16-34-22)11-17-1-3-18(4-2-17)19-7-9-36(10-8-19)27-15-37;28-26(29,30)22-15-32-25(34-24(22)6-5-23-21(9-12-36)14-31-17-33-23)13-18-1-3-19(4-2-18)20-7-10-35(11-8-20)27-16-37;26-25(27,28)20-14-32-24(11-16-1-3-17(4-2-16)18-7-9-30-10-8-18)34-22(20)6-5-21-19(12-23(29)35)13-31-15-33-21;20-17-15(18(21,22)23)10-24-16(25-17)9-12-1-3-13(4-2-12)14-5-7-26(8-6-14)19-11-27;;1-59(2)61(5)63(7)65(9)67(11)69(13)71(15)73(17)75(19)77(21)79(23)81(25)83(27)85(29)87(31)89(33)91(35)93(37)95(39)97(41)99(43)101(45)103(47)105(49)107(51)109(53)111(55)113(57)114(58)112(56)110(54)108(52)106(50)104(48)102(46)100(44)98(42)96(40)94(38)92(36)90(34)88(32)86(30)84(28)82(26)80(24)78(22)76(20)74(18)72(16)70(14)68(12)66(10)64(8)62(6)60(3)4;1-58-60(4)62(6)64(8)66(10)68(12)70(14)72(16)74(18)76(20)78(22)80(24)82(26)84(28)86(30)88(32)90(34)92(36)94(38)96(40)98(42)100(44)102(46)104(48)106(50)108(52)110(54)112(56)113(57)111(55)109(53)107(51)105(49)103(47)101(45)99(43)97(41)95(39)93(37)91(35)89(33)87(31)85(29)83(27)81(25)79(23)77(21)75(19)73(17)71(15)69(13)67(11)65(9)63(7)61(5)59(2)3;1-58(2)60(5)62(7)64(9)66(11)68(13)70(15)72(17)74(19)76(21)78(23)80(25)82(27)84(29)86(31)88(33)90(35)92(37)94(39)96(41)98(43)100(45)102(47)104(49)106(51)108(53)110(55)112(57)111(56)109(54)107(52)105(50)103(48)101(46)99(44)97(42)95(40)93(38)91(36)89(34)87(32)85(30)83(28)81(26)79(24)77(22)75(20)73(18)71(16)69(14)67(12)65(10)63(8)61(6)59(3)4;1-57-59(4)61(6)63(8)65(10)67(12)69(14)71(16)73(18)75(20)77(22)79(24)81(26)83(28)85(30)87(32)89(34)91(36)93(38)95(40)97(42)99(44)101(46)103(48)105(50)107(52)109(54)111(56)110(55)108(53)106(51)104(49)102(47)100(45)98(43)96(41)94(39)92(37)90(35)88(33)86(31)84(29)82(27)80(25)78(23)76(21)74(19)72(17)70(15)68(13)66(11)64(9)62(7)60(5)58(2)3;1-24-26(4)28(6)30(8)32(10)34(12)36(14)38(16)40(18)42(20)44(22)45(23)43(21)41(19)39(17)37(15)35(13)33(11)31(9)29(7)27(5)25(2)3;;/h3-6,15-18,21H,2,7-14H2,1H3;3-6,15-18,21H,2,9-14H2,1H3;1-4,13-16,19H,5-12H2,(H2,31,38);1-4,14-17,20H,5-11,13H2;1-4,13-15,18,30H,5-12H2,(H2,29,35);1-4,10-11,14H,5-9H2;1H4;;;;;;;1H2/q;;;-1;;;;;-1;;2*-1;+1;/p-1
InChIKeyPVBXTHMUQAWCHX-UHFFFAOYSA-M
XLogP444.23
TPSA583.01 Ų
H-Bond Donors3
H-Bond Acceptors41
Rotatable Bonds291
Heavy Atoms715
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 50065868.02
LogP ≤ 5444.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1041

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Frequently Asked Questions

What is the IUPAC name of CID 158176666?
The IUPAC name of CID 158176666 (CID 158176666) is not available.
What is the SMILES notation for CID 158176666?
The canonical SMILES for CID 158176666 is C.CCOC(=O)Cc1cncnc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.CCOC(=O)Cc1cncnc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.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.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(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(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)Cc1cncnc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cncnc1CCc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.O=[C-]Cc1cncnc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.[Li+].[OH-].
What is the InChIKey of CID 158176666?
The InChIKey is PVBXTHMUQAWCHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H30BF3N5O3.C28H26BF3N5O3.C26H27BF3N6O2.C26H25BF3N5O2.C25H27F3N6O.C18H17BClF3N3O.CH4.I114.I113.I112.I111.I45.Li.H2O/c2*1-2-40-27(39)14-22-15-33-18-35-24(22)7-8-25-23(28(30,31)32)16-34-26(36-25)13-19-3-5-20(6-4-19)21-9-11-37(12-10-21)29-17-38;28-26(29,30)21-14-33-25(35-23(21)6-5-22-20(12-24(31)38)13-32-16-34-22)11-17-1-3-18(4-2-17)19-7-9-36(10-8-19)27-15-37;28-26(29,30)22-15-32-25(34-24(22)6-5-23-21(9-12-36)14-31-17-33-23)13-18-1-3-19(4-2-18)20-7-10-35(11-8-20)27-16-37;26-25(27,28)20-14-32-24(11-16-1-3-17(4-2-16)18-7-9-30-10-8-18)34-22(20)6-5-21-19(12-23(29)35)13-31-15-33-21;20-17-15(18(21,22)23)10-24-16(25-17)9-12-1-3-13(4-2-12)14-5-7-26(8-6-14)19-11-27;;1-59(2)61(5)63(7)65(9)67(11)69(13)71(15)73(17)75(19)77(21)79(23)81(25)83(27)85(29)87(31)89(33)91(35)93(37)95(39)97(41)99(43)101(45)103(47)105(49)107(51)109(53)111(55)113(57)114(58)112(56)110(54)108(52)106(50)104(48)102(46)100(44)98(42)96(40)94(38)92(36)90(34)88(32)86(30)84(28)82(26)80(24)78(22)76(20)74(18)72(16)70(14)68(12)66(10)64(8)62(6)60(3)4;1-58-60(4)62(6)64(8)66(10)68(12)70(14)72(16)74(18)76(20)78(22)80(24)82(26)84(28)86(30)88(32)90(34)92(36)94(38)96(40)98(42)100(44)102(46)104(48)106(50)108(52)110(54)112(56)113(57)111(55)109(53)107(51)105(49)103(47)101(45)99(43)97(41)95(39)93(37)91(35)89(33)87(31)85(29)83(27)81(25)79(23)77(21)75(19)73(17)71(15)69(13)67(11)65(9)63(7)61(5)59(2)3;1-58(2)60(5)62(7)64(9)66(11)68(13)70(15)72(17)74(19)76(21)78(23)80(25)82(27)84(29)86(31)88(33)90(35)92(37)94(39)96(41)98(43)100(45)102(47)104(49)106(51)108(53)110(55)112(57)111(56)109(54)107(52)105(50)103(48)101(46)99(44)97(42)95(40)93(38)91(36)89(34)87(32)85(30)83(28)81(26)79(24)77(22)75(20)73(18)71(16)69(14)67(12)65(10)63(8)61(6)59(3)4;1-57-59(4)61(6)63(8)65(10)67(12)69(14)71(16)73(18)75(20)77(22)79(24)81(26)83(28)85(30)87(32)89(34)91(36)93(38)95(40)97(42)99(44)101(46)103(48)105(50)107(52)109(54)111(56)110(55)108(53)106(51)104(49)102(47)100(45)98(43)96(41)94(39)92(37)90(35)88(33)86(31)84(29)82(27)80(25)78(23)76(21)74(19)72(17)70(15)68(13)66(11)64(9)62(7)60(5)58(2)3;1-24-26(4)28(6)30(8)32(10)34(12)36(14)38(16)40(18)42(20)44(22)45(23)43(21)41(19)39(17)37(15)35(13)33(11)31(9)29(7)27(5)25(2)3;;/h3-6,15-18,21H,2,7-14H2,1H3;3-6,15-18,21H,2,9-14H2,1H3;1-4,13-16,19H,5-12H2,(H2,31,38);1-4,14-17,20H,5-11,13H2;1-4,13-15,18,30H,5-12H2,(H2,29,35);1-4,10-11,14H,5-9H2;1H4;;;;;;;1H2/q;;;-1;;;;;-1;;2*-1;+1;/p-1.
What are the key properties of CID 158176666?
CID 158176666 has a molecular weight of 65868.02 g/mol, XLogP of 444.23, 291 rotatable bonds, 3 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158176666 is sourced from PubChem (CID 158176666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).