CID 160794821

C131H119B2Br4F10IN32O17S4 — CID 160794821

IUPAC—
SMILESCC(C)(C#N)NC(=O)c1cccc(-c2cnc3[nH]c(-c4cnn(C(F)F)c4)cc3c2)n1.CC(C)(C#N)NC(=O)c1cccc(-c2cnc3c(c2)cc(-c2cnn(C(F)F)c2)n3S(=O)(=O)c2ccccc2)n1.CC(C)(C#N)NC(=O)c1cccc(Br)n1.CC(C)(N)C#N.CC(C)(O)C(C)(C)O.CC1(C)OB(c2cnc3c(c2)cc(-c2cnn(C(F)F)c2)n3S(=O)(=O)c2ccccc2)OC1(C)C.O=C(O)c1cccc(Br)n1.O=S(=O)(c1ccccc1)n1c(-c2cnn(C(F)F)c2)cc2cc(Br)cnc21.O=S(=O)(c1ccccc1)n1c(I)cc2cc(Br)cnc21.[B]c1cnn(C(F)F)c1
InChIInChI=1S/C27H21F2N7O3S.C23H23BF2N4O4S.C21H17F2N7O.C17H11BrF2N4O2S.C13H8BrIN2O2S.C10H10BrN3O.C6H4BrNO2.C6H14O2.C4H3BF2N2.C4H8N2/c1-27(2,16-30)34-25(37)22-10-6-9-21(33-22)18-11-17-12-23(19-14-32-35(15-19)26(28)29)36(24(17)31-13-18)40(38,39)20-7-4-3-5-8-20;1-22(2)23(3,4)34-24(33-22)17-10-15-11-19(16-12-28-29(14-16)21(25)26)30(20(15)27-13-17)35(31,32)18-8-6-5-7-9-18;1-21(2,11-24)29-19(31)16-5-3-4-15(27-16)13-6-12-7-17(28-18(12)25-8-13)14-9-26-30(10-14)20(22)23;18-13-6-11-7-15(12-8-22-23(10-12)17(19)20)24(16(11)21-9-13)27(25,26)14-4-2-1-3-5-14;14-10-6-9-7-12(15)17(13(9)16-8-10)20(18,19)11-4-2-1-3-5-11;1-10(2,6-12)14-9(15)7-4-3-5-8(11)13-7;7-5-3-1-2-4(8-5)6(9)10;1-5(2,7)6(3,4)8;5-3-1-8-9(2-3)4(6)7;1-4(2,6)3-5/h3-15,26H,1-2H3,(H,34,37);5-14,21H,1-4H3;3-10,20H,1-2H3,(H,25,28)(H,29,31);1-10,17H;1-8H;3-5H,1-2H3,(H,14,15);1-3H,(H,9,10);7-8H,1-4H3;1-2,4H;6H2,1-2H3
InChIKeyJZZRPLAGKLELGA-UHFFFAOYSA-N
MW3199.99 g/mol
LogP24.57
Rot. Bonds28

About CID 160794821

CID 160794821 (PubChem CID 160794821) has the molecular formula C131H119B2Br4F10IN32O17S4 and a molecular weight of 3199.99 g/mol.

Molecular Properties

Compound NameCID 160794821
PubChem CID160794821
Molecular FormulaC131H119B2Br4F10IN32O17S4
Molecular Weight3199.99 g/mol
Exact Mass3194.41
IUPAC Name—
SMILESCC(C)(C#N)NC(=O)c1cccc(-c2cnc3[nH]c(-c4cnn(C(F)F)c4)cc3c2)n1.CC(C)(C#N)NC(=O)c1cccc(-c2cnc3c(c2)cc(-c2cnn(C(F)F)c2)n3S(=O)(=O)c2ccccc2)n1.CC(C)(C#N)NC(=O)c1cccc(Br)n1.CC(C)(N)C#N.CC(C)(O)C(C)(C)O.CC1(C)OB(c2cnc3c(c2)cc(-c2cnn(C(F)F)c2)n3S(=O)(=O)c2ccccc2)OC1(C)C.O=C(O)c1cccc(Br)n1.O=S(=O)(c1ccccc1)n1c(-c2cnn(C(F)F)c2)cc2cc(Br)cnc21.O=S(=O)(c1ccccc1)n1c(I)cc2cc(Br)cnc21.[B]c1cnn(C(F)F)c1
InChIInChI=1S/C27H21F2N7O3S.C23H23BF2N4O4S.C21H17F2N7O.C17H11BrF2N4O2S.C13H8BrIN2O2S.C10H10BrN3O.C6H4BrNO2.C6H14O2.C4H3BF2N2.C4H8N2/c1-27(2,16-30)34-25(37)22-10-6-9-21(33-22)18-11-17-12-23(19-14-32-35(15-19)26(28)29)36(24(17)31-13-18)40(38,39)20-7-4-3-5-8-20;1-22(2)23(3,4)34-24(33-22)17-10-15-11-19(16-12-28-29(14-16)21(25)26)30(20(15)27-13-17)35(31,32)18-8-6-5-7-9-18;1-21(2,11-24)29-19(31)16-5-3-4-15(27-16)13-6-12-7-17(28-18(12)25-8-13)14-9-26-30(10-14)20(22)23;18-13-6-11-7-15(12-8-22-23(10-12)17(19)20)24(16(11)21-9-13)27(25,26)14-4-2-1-3-5-14;14-10-6-9-7-12(15)17(13(9)16-8-10)20(18,19)11-4-2-1-3-5-11;1-10(2,6-12)14-9(15)7-4-3-5-8(11)13-7;7-5-3-1-2-4(8-5)6(9)10;1-5(2,7)6(3,4)8;5-3-1-8-9(2-3)4(6)7;1-4(2,6)3-5/h3-15,26H,1-2H3,(H,34,37);5-14,21H,1-4H3;3-10,20H,1-2H3,(H,25,28)(H,29,31);1-10,17H;1-8H;3-5H,1-2H3,(H,14,15);1-3H,(H,9,10);7-8H,1-4H3;1-2,4H;6H2,1-2H3
InChIKeyJZZRPLAGKLELGA-UHFFFAOYSA-N
XLogP24.57
TPSA681.88 Ų
H-Bond Donors8
H-Bond Acceptors44
Rotatable Bonds28
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003199.99
LogP ≤ 524.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160794821?
The IUPAC name of CID 160794821 (CID 160794821) is not available.
What is the SMILES notation for CID 160794821?
The canonical SMILES for CID 160794821 is CC(C)(C#N)NC(=O)c1cccc(-c2cnc3[nH]c(-c4cnn(C(F)F)c4)cc3c2)n1.CC(C)(C#N)NC(=O)c1cccc(-c2cnc3c(c2)cc(-c2cnn(C(F)F)c2)n3S(=O)(=O)c2ccccc2)n1.CC(C)(C#N)NC(=O)c1cccc(Br)n1.CC(C)(N)C#N.CC(C)(O)C(C)(C)O.CC1(C)OB(c2cnc3c(c2)cc(-c2cnn(C(F)F)c2)n3S(=O)(=O)c2ccccc2)OC1(C)C.O=C(O)c1cccc(Br)n1.O=S(=O)(c1ccccc1)n1c(-c2cnn(C(F)F)c2)cc2cc(Br)cnc21.O=S(=O)(c1ccccc1)n1c(I)cc2cc(Br)cnc21.[B]c1cnn(C(F)F)c1.
What is the InChIKey of CID 160794821?
The InChIKey is JZZRPLAGKLELGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N7O3S.C23H23BF2N4O4S.C21H17F2N7O.C17H11BrF2N4O2S.C13H8BrIN2O2S.C10H10BrN3O.C6H4BrNO2.C6H14O2.C4H3BF2N2.C4H8N2/c1-27(2,16-30)34-25(37)22-10-6-9-21(33-22)18-11-17-12-23(19-14-32-35(15-19)26(28)29)36(24(17)31-13-18)40(38,39)20-7-4-3-5-8-20;1-22(2)23(3,4)34-24(33-22)17-10-15-11-19(16-12-28-29(14-16)21(25)26)30(20(15)27-13-17)35(31,32)18-8-6-5-7-9-18;1-21(2,11-24)29-19(31)16-5-3-4-15(27-16)13-6-12-7-17(28-18(12)25-8-13)14-9-26-30(10-14)20(22)23;18-13-6-11-7-15(12-8-22-23(10-12)17(19)20)24(16(11)21-9-13)27(25,26)14-4-2-1-3-5-14;14-10-6-9-7-12(15)17(13(9)16-8-10)20(18,19)11-4-2-1-3-5-11;1-10(2,6-12)14-9(15)7-4-3-5-8(11)13-7;7-5-3-1-2-4(8-5)6(9)10;1-5(2,7)6(3,4)8;5-3-1-8-9(2-3)4(6)7;1-4(2,6)3-5/h3-15,26H,1-2H3,(H,34,37);5-14,21H,1-4H3;3-10,20H,1-2H3,(H,25,28)(H,29,31);1-10,17H;1-8H;3-5H,1-2H3,(H,14,15);1-3H,(H,9,10);7-8H,1-4H3;1-2,4H;6H2,1-2H3.
What are the key properties of CID 160794821?
CID 160794821 has a molecular weight of 3199.99 g/mol, XLogP of 24.57, 28 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160794821 is sourced from PubChem (CID 160794821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).