CID 158446794

C108H112B3F12I447N18O9- — CID 158446794

IUPAC—
SMILESCOC(=O)Cc1cccnc1CCc1nc(Cc2ccc(C3CCCN([B]C=O)C3)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(I)I(I)I(I)I(I)I(I)I(I)I(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.NC(=O)Cc1cccnc1CCc1nc(Cc2ccc(C3CCCN([B]C=O)C3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cccnc1CCc1nc(Cc2ccc(C3CCCNC3)cc2)ncc1C(F)(F)F.O=C[B]N1CCCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ncccc4CC(=O)O)n3)cc2)C1
InChIInChI=1S/C28H29BF3N4O3.C27H28BF3N5O2.C27H27BF3N4O3.C26H28F3N5O.I150.I149.I148/c1-39-27(38)15-21-4-2-12-33-24(21)10-11-25-23(28(30,31)32)16-34-26(35-25)14-19-6-8-20(9-7-19)22-5-3-13-36(17-22)29-18-37;29-27(30,31)22-15-34-26(35-24(22)10-9-23-20(14-25(32)38)3-1-11-33-23)13-18-5-7-19(8-6-18)21-4-2-12-36(16-21)28-17-37;29-27(30,31)22-15-33-25(34-24(22)10-9-23-20(14-26(37)38)3-1-11-32-23)13-18-5-7-19(8-6-18)21-4-2-12-35(16-21)28-17-36;27-26(28,29)21-16-33-25(13-17-5-7-18(8-6-17)20-4-1-11-31-15-20)34-23(21)10-9-22-19(14-24(30)35)3-2-12-32-22;1-77(2)79(5)81(7)83(9)85(11)87(13)89(15)91(17)93(19)95(21)97(23)99(25)101(27)103(29)105(31)107(33)109(35)111(37)113(39)115(41)117(43)119(45)121(47)123(49)125(51)127(53)129(55)131(57)133(59)135(61)137(63)139(65)141(67)143(69)145(71)147(73)149(75)150(76)148(74)146(72)144(70)142(68)140(66)138(64)136(62)134(60)132(58)130(56)128(54)126(52)124(50)122(48)120(46)118(44)116(42)114(40)112(38)110(36)108(34)106(32)104(30)102(28)100(26)98(24)96(22)94(20)92(18)90(16)88(14)86(12)84(10)82(8)80(6)78(3)4;1-76-78(4)80(6)82(8)84(10)86(12)88(14)90(16)92(18)94(20)96(22)98(24)100(26)102(28)104(30)106(32)108(34)110(36)112(38)114(40)116(42)118(44)120(46)122(48)124(50)126(52)128(54)130(56)132(58)134(60)136(62)138(64)140(66)142(68)144(70)146(72)148(74)149(75)147(73)145(71)143(69)141(67)139(65)137(63)135(61)133(59)131(57)129(55)127(53)125(51)123(49)121(47)119(45)117(43)115(41)113(39)111(37)109(35)107(33)105(31)103(29)101(27)99(25)97(23)95(21)93(19)91(17)89(15)87(13)85(11)83(9)81(7)79(5)77(2)3;1-76(2)78(5)80(7)82(9)84(11)86(13)88(15)90(17)92(19)94(21)96(23)98(25)100(27)102(29)104(31)106(33)108(35)110(37)112(39)114(41)116(43)118(45)120(47)122(49)124(51)126(53)128(55)130(57)132(59)134(61)136(63)138(65)140(67)142(69)144(71)146(73)148(75)147(74)145(72)143(70)141(68)139(66)137(64)135(62)133(60)131(58)129(56)127(54)125(52)123(50)121(48)119(46)117(44)115(42)113(40)111(38)109(36)107(34)105(32)103(30)101(28)99(26)97(24)95(22)93(20)91(18)89(16)87(14)85(12)83(10)81(8)79(6)77(3)4/h2,4,6-9,12,16,18,22H,3,5,10-11,13-15,17H2,1H3;1,3,5-8,11,15,17,21H,2,4,9-10,12-14,16H2,(H2,32,38);1,3,5-8,11,15,17,21H,2,4,9-10,12-14,16H2,(H,37,38);2-3,5-8,12,16,20,31H,1,4,9-11,13-15H2,(H2,30,35);;;/q;;;;;-1;
InChIKeyJTJIXIXLWDAETJ-UHFFFAOYSA-N
MW58792.70 g/mol
LogP406.92
Rot. Bonds256

About CID 158446794

CID 158446794 (PubChem CID 158446794) has the molecular formula C108H112B3F12I447N18O9- and a molecular weight of 58792.70 g/mol.

Molecular Properties

Compound NameCID 158446794
PubChem CID158446794
Molecular FormulaC108H112B3F12I447N18O9-
Molecular Weight58792.70 g/mol
Exact Mass58792.19
IUPAC Name—
SMILESCOC(=O)Cc1cccnc1CCc1nc(Cc2ccc(C3CCCN([B]C=O)C3)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(I)I(I)I(I)I(I)I(I)I(I)I(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.NC(=O)Cc1cccnc1CCc1nc(Cc2ccc(C3CCCN([B]C=O)C3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cccnc1CCc1nc(Cc2ccc(C3CCCNC3)cc2)ncc1C(F)(F)F.O=C[B]N1CCCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ncccc4CC(=O)O)n3)cc2)C1
InChIInChI=1S/C28H29BF3N4O3.C27H28BF3N5O2.C27H27BF3N4O3.C26H28F3N5O.I150.I149.I148/c1-39-27(38)15-21-4-2-12-33-24(21)10-11-25-23(28(30,31)32)16-34-26(35-25)14-19-6-8-20(9-7-19)22-5-3-13-36(17-22)29-18-37;29-27(30,31)22-15-34-26(35-24(22)10-9-23-20(14-25(32)38)3-1-11-33-23)13-18-5-7-19(8-6-18)21-4-2-12-36(16-21)28-17-37;29-27(30,31)22-15-33-25(34-24(22)10-9-23-20(14-26(37)38)3-1-11-32-23)13-18-5-7-19(8-6-18)21-4-2-12-35(16-21)28-17-36;27-26(28,29)21-16-33-25(13-17-5-7-18(8-6-17)20-4-1-11-31-15-20)34-23(21)10-9-22-19(14-24(30)35)3-2-12-32-22;1-77(2)79(5)81(7)83(9)85(11)87(13)89(15)91(17)93(19)95(21)97(23)99(25)101(27)103(29)105(31)107(33)109(35)111(37)113(39)115(41)117(43)119(45)121(47)123(49)125(51)127(53)129(55)131(57)133(59)135(61)137(63)139(65)141(67)143(69)145(71)147(73)149(75)150(76)148(74)146(72)144(70)142(68)140(66)138(64)136(62)134(60)132(58)130(56)128(54)126(52)124(50)122(48)120(46)118(44)116(42)114(40)112(38)110(36)108(34)106(32)104(30)102(28)100(26)98(24)96(22)94(20)92(18)90(16)88(14)86(12)84(10)82(8)80(6)78(3)4;1-76-78(4)80(6)82(8)84(10)86(12)88(14)90(16)92(18)94(20)96(22)98(24)100(26)102(28)104(30)106(32)108(34)110(36)112(38)114(40)116(42)118(44)120(46)122(48)124(50)126(52)128(54)130(56)132(58)134(60)136(62)138(64)140(66)142(68)144(70)146(72)148(74)149(75)147(73)145(71)143(69)141(67)139(65)137(63)135(61)133(59)131(57)129(55)127(53)125(51)123(49)121(47)119(45)117(43)115(41)113(39)111(37)109(35)107(33)105(31)103(29)101(27)99(25)97(23)95(21)93(19)91(17)89(15)87(13)85(11)83(9)81(7)79(5)77(2)3;1-76(2)78(5)80(7)82(9)84(11)86(13)88(15)90(17)92(19)94(21)96(23)98(25)100(27)102(29)104(31)106(33)108(35)110(37)112(39)114(41)116(43)118(45)120(47)122(49)124(51)126(53)128(55)130(57)132(59)134(61)136(63)138(65)140(67)142(69)144(71)146(73)148(75)147(74)145(72)143(70)141(68)139(66)137(64)135(62)133(60)131(58)129(56)127(54)125(52)123(50)121(48)119(46)117(44)115(42)113(40)111(38)109(36)107(34)105(32)103(30)101(28)99(26)97(24)95(22)93(20)91(18)89(16)87(14)85(12)83(10)81(8)79(6)77(3)4/h2,4,6-9,12,16,18,22H,3,5,10-11,13-15,17H2,1H3;1,3,5-8,11,15,17,21H,2,4,9-10,12-14,16H2,(H2,32,38);1,3,5-8,11,15,17,21H,2,4,9-10,12-14,16H2,(H,37,38);2-3,5-8,12,16,20,31H,1,4,9-11,13-15H2,(H2,30,35);;;/q;;;;;-1;
InChIKeyJTJIXIXLWDAETJ-UHFFFAOYSA-N
XLogP406.92
TPSA377.42 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds256
Heavy Atoms597
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 50058792.70
LogP ≤ 5406.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

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Frequently Asked Questions

What is the IUPAC name of CID 158446794?
The IUPAC name of CID 158446794 (CID 158446794) is not available.
What is the SMILES notation for CID 158446794?
The canonical SMILES for CID 158446794 is COC(=O)Cc1cccnc1CCc1nc(Cc2ccc(C3CCCN([B]C=O)C3)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(I)I(I)I(I)I(I)I(I)I(I)I(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.NC(=O)Cc1cccnc1CCc1nc(Cc2ccc(C3CCCN([B]C=O)C3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cccnc1CCc1nc(Cc2ccc(C3CCCNC3)cc2)ncc1C(F)(F)F.O=C[B]N1CCCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ncccc4CC(=O)O)n3)cc2)C1.
What is the InChIKey of CID 158446794?
The InChIKey is JTJIXIXLWDAETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BF3N4O3.C27H28BF3N5O2.C27H27BF3N4O3.C26H28F3N5O.I150.I149.I148/c1-39-27(38)15-21-4-2-12-33-24(21)10-11-25-23(28(30,31)32)16-34-26(35-25)14-19-6-8-20(9-7-19)22-5-3-13-36(17-22)29-18-37;29-27(30,31)22-15-34-26(35-24(22)10-9-23-20(14-25(32)38)3-1-11-33-23)13-18-5-7-19(8-6-18)21-4-2-12-36(16-21)28-17-37;29-27(30,31)22-15-33-25(34-24(22)10-9-23-20(14-26(37)38)3-1-11-32-23)13-18-5-7-19(8-6-18)21-4-2-12-35(16-21)28-17-36;27-26(28,29)21-16-33-25(13-17-5-7-18(8-6-17)20-4-1-11-31-15-20)34-23(21)10-9-22-19(14-24(30)35)3-2-12-32-22;1-77(2)79(5)81(7)83(9)85(11)87(13)89(15)91(17)93(19)95(21)97(23)99(25)101(27)103(29)105(31)107(33)109(35)111(37)113(39)115(41)117(43)119(45)121(47)123(49)125(51)127(53)129(55)131(57)133(59)135(61)137(63)139(65)141(67)143(69)145(71)147(73)149(75)150(76)148(74)146(72)144(70)142(68)140(66)138(64)136(62)134(60)132(58)130(56)128(54)126(52)124(50)122(48)120(46)118(44)116(42)114(40)112(38)110(36)108(34)106(32)104(30)102(28)100(26)98(24)96(22)94(20)92(18)90(16)88(14)86(12)84(10)82(8)80(6)78(3)4;1-76-78(4)80(6)82(8)84(10)86(12)88(14)90(16)92(18)94(20)96(22)98(24)100(26)102(28)104(30)106(32)108(34)110(36)112(38)114(40)116(42)118(44)120(46)122(48)124(50)126(52)128(54)130(56)132(58)134(60)136(62)138(64)140(66)142(68)144(70)146(72)148(74)149(75)147(73)145(71)143(69)141(67)139(65)137(63)135(61)133(59)131(57)129(55)127(53)125(51)123(49)121(47)119(45)117(43)115(41)113(39)111(37)109(35)107(33)105(31)103(29)101(27)99(25)97(23)95(21)93(19)91(17)89(15)87(13)85(11)83(9)81(7)79(5)77(2)3;1-76(2)78(5)80(7)82(9)84(11)86(13)88(15)90(17)92(19)94(21)96(23)98(25)100(27)102(29)104(31)106(33)108(35)110(37)112(39)114(41)116(43)118(45)120(47)122(49)124(51)126(53)128(55)130(57)132(59)134(61)136(63)138(65)140(67)142(69)144(71)146(73)148(75)147(74)145(72)143(70)141(68)139(66)137(64)135(62)133(60)131(58)129(56)127(54)125(52)123(50)121(48)119(46)117(44)115(42)113(40)111(38)109(36)107(34)105(32)103(30)101(28)99(26)97(24)95(22)93(20)91(18)89(16)87(14)85(12)83(10)81(8)79(6)77(3)4/h2,4,6-9,12,16,18,22H,3,5,10-11,13-15,17H2,1H3;1,3,5-8,11,15,17,21H,2,4,9-10,12-14,16H2,(H2,32,38);1,3,5-8,11,15,17,21H,2,4,9-10,12-14,16H2,(H,37,38);2-3,5-8,12,16,20,31H,1,4,9-11,13-15H2,(H2,30,35);;;/q;;;;;-1;.
What are the key properties of CID 158446794?
CID 158446794 has a molecular weight of 58792.70 g/mol, XLogP of 406.92, 256 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158446794 is sourced from PubChem (CID 158446794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).