CID 158809916

C169H195B3BrClF2N35O20S6 — CID 158809916

About CID 158809916

CID 158809916 (PubChem CID 158809916) has the molecular formula C169H195B3BrClF2N35O20S6 and a molecular weight of 3414.83 g/mol.

Molecular Properties

• Compound Name: CID 158809916
• PubChem CID: 158809916
• Molecular Formula: C169H195B3BrClF2N35O20S6
• Molecular Weight: 3414.83 g/mol
• Exact Mass: 3411.28
• IUPAC Name: —
• SMILES: C=C(C)B(O)O.C=C(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)nc(-c3cccc(F)c3)nc12.C=C(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)nc(SC)nc12.CSc1nc(N(C(=O)OC(C)(C)C)[C@@H]2CCc3c(c4ccccc4n3C(=O)OC(C)(C)C)C2)n2ncc(Br)c2n1.CSc1nc(N(C(=O)OC(C)(C)C)[C@@H]2CCc3c(c4ccccc4n3C(=O)OC(C)(C)C)C2)n2nccc2n1.CSc1nc(N[C@@H]2CCC3=C(C2)c2ccccc2C3)n2nccc2n1.N[C@@H]1CCC2=C(C1)c1ccccc1C2.OB(O)c1cccc(F)c1.S=c1nc(Cl)n2[nH]ccc2n1.[B]=NS
• InChI: InChI=1S/C36H39FN6O4.C31H38N6O4S.C28H33BrN6O4S.C28H34N6O4S.C19H19N5S.C13H15N.C6H6BFO2.C5H3ClN4S.C3H7BO2.BHNS/c1-21(2)27-20-38-43-31(27)39-30(22-12-11-13-23(37)18-22)40-32(43)41(33(44)46-35(3,4)5)24-16-17-29-26(19-24)25-14-9-10-15-28(25)42(29)34(45)47-36(6,7)8;1-18(2)22-17-32-37-25(22)33-26(42-9)34-27(37)35(28(38)40-30(3,4)5)19-14-15-24-21(16-19)20-12-10-11-13-23(20)36(24)29(39)41-31(6,7)8;1-27(2,3)38-25(36)33(24-32-23(40-7)31-22-19(29)15-30-35(22)24)16-12-13-21-18(14-16)17-10-8-9-11-20(17)34(21)26(37)39-28(4,5)6;1-27(2,3)37-25(35)32(24-31-23(39-7)30-22-14-15-29-34(22)24)17-12-13-21-19(16-17)18-10-8-9-11-20(18)33(21)26(36)38-28(4,5)6;1-25-19-22-17-8-9-20-24(17)18(23-19)21-14-7-6-13-10-12-4-2-3-5-15(12)16(13)11-14;14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11;8-6-3-1-2-5(4-6)7(9)10;6-4-9-5(11)8-3-1-2-7-10(3)4;1-3(2)4(5)6;1-2-3/h9-15,18,20,24H,1,16-17,19H2,2-8H3;10-13,17,19H,1,14-16H2,2-9H3;8-11,15-16H,12-14H2,1-7H3;8-11,14-15,17H,12-13,16H2,1-7H3;2-5,8-9,14H,6-7,10-11H2,1H3,(H,21,22,23);1-4,11H,5-8,14H2;1-4,9-10H;1-2,7H;5-6H,1H2,2H3;3H/t24-;19-;16-;17-;14-;11-;;;;/m111111..../s1
• InChIKey: CAURWEAXYMSIJB-VRWJTAPXSA-N
• XLogP: 34.48
• TPSA: 635.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 56
• Rotatable Bonds: 19
• Heavy Atoms: 237
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3414.83
LogP ≤ 5	34.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158809916?

The IUPAC name of CID 158809916 (CID 158809916) is not available.

What is the SMILES notation for CID 158809916?

The canonical SMILES for CID 158809916 is C=C(C)B(O)O.C=C(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)nc(-c3cccc(F)c3)nc12.C=C(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)nc(SC)nc12.CSc1nc(N(C(=O)OC(C)(C)C)[C@@H]2CCc3c(c4ccccc4n3C(=O)OC(C)(C)C)C2)n2ncc(Br)c2n1.CSc1nc(N(C(=O)OC(C)(C)C)[C@@H]2CCc3c(c4ccccc4n3C(=O)OC(C)(C)C)C2)n2nccc2n1.CSc1nc(N[C@@H]2CCC3=C(C2)c2ccccc2C3)n2nccc2n1.N[C@@H]1CCC2=C(C1)c1ccccc1C2.OB(O)c1cccc(F)c1.S=c1nc(Cl)n2[nH]ccc2n1.[B]=NS.

What is the InChIKey of CID 158809916?

The InChIKey is CAURWEAXYMSIJB-VRWJTAPXSA-N. The full InChI is InChI=1S/C36H39FN6O4.C31H38N6O4S.C28H33BrN6O4S.C28H34N6O4S.C19H19N5S.C13H15N.C6H6BFO2.C5H3ClN4S.C3H7BO2.BHNS/c1-21(2)27-20-38-43-31(27)39-30(22-12-11-13-23(37)18-22)40-32(43)41(33(44)46-35(3,4)5)24-16-17-29-26(19-24)25-14-9-10-15-28(25)42(29)34(45)47-36(6,7)8;1-18(2)22-17-32-37-25(22)33-26(42-9)34-27(37)35(28(38)40-30(3,4)5)19-14-15-24-21(16-19)20-12-10-11-13-23(20)36(24)29(39)41-31(6,7)8;1-27(2,3)38-25(36)33(24-32-23(40-7)31-22-19(29)15-30-35(22)24)16-12-13-21-18(14-16)17-10-8-9-11-20(17)34(21)26(37)39-28(4,5)6;1-27(2,3)37-25(35)32(24-31-23(39-7)30-22-14-15-29-34(22)24)17-12-13-21-19(16-17)18-10-8-9-11-20(18)33(21)26(36)38-28(4,5)6;1-25-19-22-17-8-9-20-24(17)18(23-19)21-14-7-6-13-10-12-4-2-3-5-15(12)16(13)11-14;14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11;8-6-3-1-2-5(4-6)7(9)10;6-4-9-5(11)8-3-1-2-7-10(3)4;1-3(2)4(5)6;1-2-3/h9-15,18,20,24H,1,16-17,19H2,2-8H3;10-13,17,19H,1,14-16H2,2-9H3;8-11,15-16H,12-14H2,1-7H3;8-11,14-15,17H,12-13,16H2,1-7H3;2-5,8-9,14H,6-7,10-11H2,1H3,(H,21,22,23);1-4,11H,5-8,14H2;1-4,9-10H;1-2,7H;5-6H,1H2,2H3;3H/t24-;19-;16-;17-;14-;11-;;;;/m111111..../s1.

What are the key properties of CID 158809916?

CID 158809916 has a molecular weight of 3414.83 g/mol, XLogP of 34.48, 19 rotatable bonds, 8 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158809916 is sourced from PubChem (CID 158809916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).