CID 161124528

C248H147F28LiN43O11+ — CID 161124528

IUPAC—
SMILESC#Cc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C#N)c(C#N)c2)C4=O)cc1C#N.C#Cc1nc2nc3ccc(-c4ccc5nc6nc(C#N)c(C#N)nc6nc5c4)cc3nc2nc1C#N.CC(C)(C)c1cc(C(C)(C)C)c2nc3c4ccc5c(=O)n6c7cc(C(C)(F)F)cc(C(F)(F)F)c7nc6c6ccc(c(=O)n3c2c1)c4c56.CC(F)(F)c1ccc(-n2c(=O)c3c(C(F)(F)F)c4c(=O)n(-c5ccc(C(F)(F)F)cc5)c(=O)c4c(C(F)(F)F)c3c2=O)cc1.CN(C)C1=CC2=C3C=C(N(C)C)C=CN3CCCN2C=C1.CN1c2ccccc2N(C)C12CCCCC21N(C)c2ccccc2N1C.Cc1c(F)c(F)c(-c2ccc3c(c2)C(=C(C#N)C#N)c2cc4c(cc2-3)C(=C(C#N)C#N)c2cc(-c3c(F)c(F)c(F)c(F)c3F)ccc2-4)c(F)c1F.Cc1ccc(-c2nc3c(=C(C#N)C#N)c4nc(-c5ccc(F)cc5)c(-c5ccc(F)cc5)nc4c(=C(C#N)C#N)c3nc2-c2ccc(F)cc2)cc1.[Li+].[O-]c1cccc2ccc[nH+]c12
InChIInChI=1S/C41H19F3N8.C39H11F9N4.C37H29F5N4O2.C31H11N5O4.C27H11F11N2O4.C25H7N11.C22H28N4.C17H24N4.C9H7NO.Li/c1-22-2-4-23(5-3-22)34-35(24-6-12-29(42)13-7-24)50-39-33(28(20-47)21-48)41-40(32(38(39)49-34)27(18-45)19-46)51-36(25-8-14-30(43)15-9-25)37(52-41)26-10-16-31(44)17-11-26;1-14-31(40)33(42)29(34(43)32(14)41)15-2-4-19-21-8-26-22(9-25(21)27(23(19)6-15)17(10-49)11-50)20-5-3-16(7-24(20)28(26)18(12-51)13-52)30-35(44)37(46)39(48)38(47)36(30)45;1-34(2,3)16-12-22(35(4,5)6)28-24(14-16)45-30(43-28)18-8-10-21-27-19(9-11-20(26(18)27)32(45)47)31-44-29-23(37(40,41)42)13-17(36(7,38)39)15-25(29)46(31)33(21)48;1-2-16-3-5-20(11-18(16)14-33)35-28(37)22-7-9-24-27-25(10-8-23(26(22)27)29(35)38)31(40)36(30(24)39)21-6-4-17(13-32)19(12-21)15-34;1-24(28,29)10-2-6-12(7-3-10)39-20(41)14-15(21(39)42)19(27(36,37)38)17-16(18(14)26(33,34)35)22(43)40(23(17)44)13-8-4-11(5-9-13)25(30,31)32;1-2-14-19(9-26)34-24-22(29-14)30-15-5-3-12(7-17(15)32-24)13-4-6-16-18(8-13)33-25-23(31-16)35-20(10-27)21(11-28)36-25;1-23-17-11-5-6-12-18(17)24(2)21(23)15-9-10-16-22(21)25(3)19-13-7-8-14-20(19)26(22)4;1-18(2)14-6-10-20-8-5-9-21-11-7-15(19(3)4)13-17(21)16(20)12-14;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2-17H,1H3;2-9H,1H3;8-15H,1-7H3;1,3-12H;2-9H,1H3;1,3-8H;5-8,11-14H,9-10,15-16H2,1-4H3;6-7,10-13H,5,8-9H2,1-4H3;1-6,11H;/q;;;;;;;;;+1
InChIKeyULJPRHFWAFWEGL-UHFFFAOYSA-N
MW4444.08 g/mol
LogP43.50
Rot. Bonds15

About CID 161124528

CID 161124528 (PubChem CID 161124528) has the molecular formula C248H147F28LiN43O11+ and a molecular weight of 4444.08 g/mol.

Molecular Properties

Compound NameCID 161124528
PubChem CID161124528
Molecular FormulaC248H147F28LiN43O11+
Molecular Weight4444.08 g/mol
Exact Mass4441.20
IUPAC Name—
SMILESC#Cc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C#N)c(C#N)c2)C4=O)cc1C#N.C#Cc1nc2nc3ccc(-c4ccc5nc6nc(C#N)c(C#N)nc6nc5c4)cc3nc2nc1C#N.CC(C)(C)c1cc(C(C)(C)C)c2nc3c4ccc5c(=O)n6c7cc(C(C)(F)F)cc(C(F)(F)F)c7nc6c6ccc(c(=O)n3c2c1)c4c56.CC(F)(F)c1ccc(-n2c(=O)c3c(C(F)(F)F)c4c(=O)n(-c5ccc(C(F)(F)F)cc5)c(=O)c4c(C(F)(F)F)c3c2=O)cc1.CN(C)C1=CC2=C3C=C(N(C)C)C=CN3CCCN2C=C1.CN1c2ccccc2N(C)C12CCCCC21N(C)c2ccccc2N1C.Cc1c(F)c(F)c(-c2ccc3c(c2)C(=C(C#N)C#N)c2cc4c(cc2-3)C(=C(C#N)C#N)c2cc(-c3c(F)c(F)c(F)c(F)c3F)ccc2-4)c(F)c1F.Cc1ccc(-c2nc3c(=C(C#N)C#N)c4nc(-c5ccc(F)cc5)c(-c5ccc(F)cc5)nc4c(=C(C#N)C#N)c3nc2-c2ccc(F)cc2)cc1.[Li+].[O-]c1cccc2ccc[nH+]c12
InChIInChI=1S/C41H19F3N8.C39H11F9N4.C37H29F5N4O2.C31H11N5O4.C27H11F11N2O4.C25H7N11.C22H28N4.C17H24N4.C9H7NO.Li/c1-22-2-4-23(5-3-22)34-35(24-6-12-29(42)13-7-24)50-39-33(28(20-47)21-48)41-40(32(38(39)49-34)27(18-45)19-46)51-36(25-8-14-30(43)15-9-25)37(52-41)26-10-16-31(44)17-11-26;1-14-31(40)33(42)29(34(43)32(14)41)15-2-4-19-21-8-26-22(9-25(21)27(23(19)6-15)17(10-49)11-50)20-5-3-16(7-24(20)28(26)18(12-51)13-52)30-35(44)37(46)39(48)38(47)36(30)45;1-34(2,3)16-12-22(35(4,5)6)28-24(14-16)45-30(43-28)18-8-10-21-27-19(9-11-20(26(18)27)32(45)47)31-44-29-23(37(40,41)42)13-17(36(7,38)39)15-25(29)46(31)33(21)48;1-2-16-3-5-20(11-18(16)14-33)35-28(37)22-7-9-24-27-25(10-8-23(26(22)27)29(35)38)31(40)36(30(24)39)21-6-4-17(13-32)19(12-21)15-34;1-24(28,29)10-2-6-12(7-3-10)39-20(41)14-15(21(39)42)19(27(36,37)38)17-16(18(14)26(33,34)35)22(43)40(23(17)44)13-8-4-11(5-9-13)25(30,31)32;1-2-14-19(9-26)34-24-22(29-14)30-15-5-3-12(7-17(15)32-24)13-4-6-16-18(8-13)33-25-23(31-16)35-20(10-27)21(11-28)36-25;1-23-17-11-5-6-12-18(17)24(2)21(23)15-9-10-16-22(21)25(3)19-13-7-8-14-20(19)26(22)4;1-18(2)14-6-10-20-8-5-9-21-11-7-15(19(3)4)13-17(21)16(20)12-14;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2-17H,1H3;2-9H,1H3;8-15H,1-7H3;1,3-12H;2-9H,1H3;1,3-8H;5-8,11-14H,9-10,15-16H2,1-4H3;6-7,10-13H,5,8-9H2,1-4H3;1-6,11H;/q;;;;;;;;;+1
InChIKeyULJPRHFWAFWEGL-UHFFFAOYSA-N
XLogP43.50
TPSA772.50 Ų
H-Bond Donors
H-Bond Acceptors51
Rotatable Bonds15
Heavy Atoms331
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004444.08
LogP ≤ 543.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1051

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Frequently Asked Questions

What is the IUPAC name of CID 161124528?
The IUPAC name of CID 161124528 (CID 161124528) is not available.
What is the SMILES notation for CID 161124528?
The canonical SMILES for CID 161124528 is C#Cc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C#N)c(C#N)c2)C4=O)cc1C#N.C#Cc1nc2nc3ccc(-c4ccc5nc6nc(C#N)c(C#N)nc6nc5c4)cc3nc2nc1C#N.CC(C)(C)c1cc(C(C)(C)C)c2nc3c4ccc5c(=O)n6c7cc(C(C)(F)F)cc(C(F)(F)F)c7nc6c6ccc(c(=O)n3c2c1)c4c56.CC(F)(F)c1ccc(-n2c(=O)c3c(C(F)(F)F)c4c(=O)n(-c5ccc(C(F)(F)F)cc5)c(=O)c4c(C(F)(F)F)c3c2=O)cc1.CN(C)C1=CC2=C3C=C(N(C)C)C=CN3CCCN2C=C1.CN1c2ccccc2N(C)C12CCCCC21N(C)c2ccccc2N1C.Cc1c(F)c(F)c(-c2ccc3c(c2)C(=C(C#N)C#N)c2cc4c(cc2-3)C(=C(C#N)C#N)c2cc(-c3c(F)c(F)c(F)c(F)c3F)ccc2-4)c(F)c1F.Cc1ccc(-c2nc3c(=C(C#N)C#N)c4nc(-c5ccc(F)cc5)c(-c5ccc(F)cc5)nc4c(=C(C#N)C#N)c3nc2-c2ccc(F)cc2)cc1.[Li+].[O-]c1cccc2ccc[nH+]c12.
What is the InChIKey of CID 161124528?
The InChIKey is ULJPRHFWAFWEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H19F3N8.C39H11F9N4.C37H29F5N4O2.C31H11N5O4.C27H11F11N2O4.C25H7N11.C22H28N4.C17H24N4.C9H7NO.Li/c1-22-2-4-23(5-3-22)34-35(24-6-12-29(42)13-7-24)50-39-33(28(20-47)21-48)41-40(32(38(39)49-34)27(18-45)19-46)51-36(25-8-14-30(43)15-9-25)37(52-41)26-10-16-31(44)17-11-26;1-14-31(40)33(42)29(34(43)32(14)41)15-2-4-19-21-8-26-22(9-25(21)27(23(19)6-15)17(10-49)11-50)20-5-3-16(7-24(20)28(26)18(12-51)13-52)30-35(44)37(46)39(48)38(47)36(30)45;1-34(2,3)16-12-22(35(4,5)6)28-24(14-16)45-30(43-28)18-8-10-21-27-19(9-11-20(26(18)27)32(45)47)31-44-29-23(37(40,41)42)13-17(36(7,38)39)15-25(29)46(31)33(21)48;1-2-16-3-5-20(11-18(16)14-33)35-28(37)22-7-9-24-27-25(10-8-23(26(22)27)29(35)38)31(40)36(30(24)39)21-6-4-17(13-32)19(12-21)15-34;1-24(28,29)10-2-6-12(7-3-10)39-20(41)14-15(21(39)42)19(27(36,37)38)17-16(18(14)26(33,34)35)22(43)40(23(17)44)13-8-4-11(5-9-13)25(30,31)32;1-2-14-19(9-26)34-24-22(29-14)30-15-5-3-12(7-17(15)32-24)13-4-6-16-18(8-13)33-25-23(31-16)35-20(10-27)21(11-28)36-25;1-23-17-11-5-6-12-18(17)24(2)21(23)15-9-10-16-22(21)25(3)19-13-7-8-14-20(19)26(22)4;1-18(2)14-6-10-20-8-5-9-21-11-7-15(19(3)4)13-17(21)16(20)12-14;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2-17H,1H3;2-9H,1H3;8-15H,1-7H3;1,3-12H;2-9H,1H3;1,3-8H;5-8,11-14H,9-10,15-16H2,1-4H3;6-7,10-13H,5,8-9H2,1-4H3;1-6,11H;/q;;;;;;;;;+1.
What are the key properties of CID 161124528?
CID 161124528 has a molecular weight of 4444.08 g/mol, XLogP of 43.50, 15 rotatable bonds, 0 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161124528 is sourced from PubChem (CID 161124528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).