CID 159856832

C106H98B3F12I339LiN22O9-2 — CID 159856832

IUPAC—
SMILESC.CCOC(=O)Cc1cncnc1C#Cc1nc(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.NC(=O)Cc1cncnc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cncnc1C#Cc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.O=[C-]Cc1cncnc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.[Li+].[OH-]
InChIInChI=1S/C28H26BF3N5O3.C26H23BF3N6O2.C26H21BF3N5O2.C25H23F3N6O.CH4.I114.I113.I112.Li.H2O/c1-2-40-27(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;;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;;/h3-6,15-18,21H,2,9-14H2,1H3;1-4,13-16,19H,7-12H2,(H2,31,38);1-4,14-17,20H,7-11,13H2;1-4,13-15,18,30H,7-12H2,(H2,29,35);1H4;;;;;1H2/q;;-1;;;;-1;;+1;/p-1
InChIKeyCJPKWFOPIVHKRX-UHFFFAOYSA-M
MW45111.90 g/mol
LogP305.18
Rot. Bonds191

About CID 159856832

CID 159856832 (PubChem CID 159856832) has the molecular formula C106H98B3F12I339LiN22O9-2 and a molecular weight of 45111.90 g/mol.

Molecular Properties

Compound NameCID 159856832
PubChem CID159856832
Molecular FormulaC106H98B3F12I339LiN22O9-2
Molecular Weight45111.90 g/mol
Exact Mass45111.43
IUPAC Name—
SMILESC.CCOC(=O)Cc1cncnc1C#Cc1nc(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.NC(=O)Cc1cncnc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cncnc1C#Cc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.O=[C-]Cc1cncnc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.[Li+].[OH-]
InChIInChI=1S/C28H26BF3N5O3.C26H23BF3N6O2.C26H21BF3N5O2.C25H23F3N6O.CH4.I114.I113.I112.Li.H2O/c1-2-40-27(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;;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;;/h3-6,15-18,21H,2,9-14H2,1H3;1-4,13-16,19H,7-12H2,(H2,31,38);1-4,14-17,20H,7-11,13H2;1-4,13-15,18,30H,7-12H2,(H2,29,35);1H4;;;;;1H2/q;;-1;;;;-1;;+1;/p-1
InChIKeyCJPKWFOPIVHKRX-UHFFFAOYSA-M
XLogP305.18
TPSA438.75 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds191
Heavy Atoms492
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 50045111.90
LogP ≤ 5305.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

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Frequently Asked Questions

What is the IUPAC name of CID 159856832?
The IUPAC name of CID 159856832 (CID 159856832) is not available.
What is the SMILES notation for CID 159856832?
The canonical SMILES for CID 159856832 is C.CCOC(=O)Cc1cncnc1C#Cc1nc(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.NC(=O)Cc1cncnc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cncnc1C#Cc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.O=[C-]Cc1cncnc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.[Li+].[OH-].
What is the InChIKey of CID 159856832?
The InChIKey is CJPKWFOPIVHKRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H26BF3N5O3.C26H23BF3N6O2.C26H21BF3N5O2.C25H23F3N6O.CH4.I114.I113.I112.Li.H2O/c1-2-40-27(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;;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;;/h3-6,15-18,21H,2,9-14H2,1H3;1-4,13-16,19H,7-12H2,(H2,31,38);1-4,14-17,20H,7-11,13H2;1-4,13-15,18,30H,7-12H2,(H2,29,35);1H4;;;;;1H2/q;;-1;;;;-1;;+1;/p-1.
What are the key properties of CID 159856832?
CID 159856832 has a molecular weight of 45111.90 g/mol, XLogP of 305.18, 191 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159856832 is sourced from PubChem (CID 159856832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).