CID 158415387

C149H160B2F12K2N15O32S8 — CID 158415387

About CID 158415387

CID 158415387 (PubChem CID 158415387) has the molecular formula C149H160B2F12K2N15O32S8 and a molecular weight of 3259.33 g/mol.

Molecular Properties

• Compound Name: CID 158415387
• PubChem CID: 158415387
• Molecular Formula: C149H160B2F12K2N15O32S8
• Molecular Weight: 3259.33 g/mol
• Exact Mass: 3256.85
• IUPAC Name: —
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1.CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCOCCOCCO)cc1.Cc1ccc(S(=O)(=O)OCCOCCOCCO)cc1.Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](OC(C)(C)C)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)c1.O=CO[O-].[3H][B].[B]=S.[H-].[K+].[K+]
• InChI: InChI=1S/C59H65F3N6O9S2.C32H32F3N3O7S2.C25H26F3N3O5S.C19H14F3N3O2S.C13H20O6S.CH2O3.BS.BH.2K.H/c1-36(2)51(66-33-41-11-9-10-12-46(41)53(66)70)54(71)65-34-45(77-57(4,5)6)31-48(65)49(69)22-16-38-13-14-39(52-37(3)64-35-79-52)29-50(38)76-28-26-74-24-23-73-25-27-75-44-20-18-42(19-21-44)68-56(78)67(55(72)58(68,7)8)43-17-15-40(32-63)47(30-43)59(60,61)62;1-22-4-12-27(13-5-22)47(40,41)45-19-17-43-15-14-42-16-18-44-26-10-8-24(9-11-26)38-30(46)37(29(39)31(38,2)3)25-7-6-23(21-36)28(20-25)32(33,34)35;1-24(2)22(33)30(19-4-3-17(16-29)21(15-19)25(26,27)28)23(37)31(24)18-5-7-20(8-6-18)36-14-13-35-12-11-34-10-9-32;1-18(2)16(27)24(17(28)25(18)12-5-7-14(26)8-6-12)13-4-3-11(10-23)15(9-13)19(20,21)22;1-12-2-4-13(5-3-12)20(15,16)19-11-10-18-9-8-17-7-6-14;2-1-4-3;1-2;;;;/h9-15,17-21,29-30,35-36,45,48,51H,16,22-28,31,33-34H2,1-8H3;4-13,20H,14-19H2,1-3H3;3-8,15,32H,9-14H2,1-2H3;3-9,26H,1-2H3;2-5,14H,6-11H2,1H3;1,3H;;1H;;;/q;;;;;;;;2*+1;-1/p-1/t45-,48+,51+;;;;;;;;;;/m1........../s1/i;;;;;;;1T
• InChIKey: JZHORYZMPRNKKS-QHQJCHFUSA-M
• XLogP: 17.00
• TPSA: 576.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 43
• Rotatable Bonds: 60
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3259.33
LogP ≤ 5	17.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158415387?

The IUPAC name of CID 158415387 (CID 158415387) is not available.

What is the SMILES notation for CID 158415387?

The canonical SMILES for CID 158415387 is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1.CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCOCCOCCO)cc1.Cc1ccc(S(=O)(=O)OCCOCCOCCO)cc1.Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](OC(C)(C)C)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)c1.O=CO[O-].[3H][B].[B]=S.[H-].[K+].[K+].

What is the InChIKey of CID 158415387?

The InChIKey is JZHORYZMPRNKKS-QHQJCHFUSA-M. The full InChI is InChI=1S/C59H65F3N6O9S2.C32H32F3N3O7S2.C25H26F3N3O5S.C19H14F3N3O2S.C13H20O6S.CH2O3.BS.BH.2K.H/c1-36(2)51(66-33-41-11-9-10-12-46(41)53(66)70)54(71)65-34-45(77-57(4,5)6)31-48(65)49(69)22-16-38-13-14-39(52-37(3)64-35-79-52)29-50(38)76-28-26-74-24-23-73-25-27-75-44-20-18-42(19-21-44)68-56(78)67(55(72)58(68,7)8)43-17-15-40(32-63)47(30-43)59(60,61)62;1-22-4-12-27(13-5-22)47(40,41)45-19-17-43-15-14-42-16-18-44-26-10-8-24(9-11-26)38-30(46)37(29(39)31(38,2)3)25-7-6-23(21-36)28(20-25)32(33,34)35;1-24(2)22(33)30(19-4-3-17(16-29)21(15-19)25(26,27)28)23(37)31(24)18-5-7-20(8-6-18)36-14-13-35-12-11-34-10-9-32;1-18(2)16(27)24(17(28)25(18)12-5-7-14(26)8-6-12)13-4-3-11(10-23)15(9-13)19(20,21)22;1-12-2-4-13(5-3-12)20(15,16)19-11-10-18-9-8-17-7-6-14;2-1-4-3;1-2;;;;/h9-15,17-21,29-30,35-36,45,48,51H,16,22-28,31,33-34H2,1-8H3;4-13,20H,14-19H2,1-3H3;3-8,15,32H,9-14H2,1-2H3;3-9,26H,1-2H3;2-5,14H,6-11H2,1H3;1,3H;;1H;;;/q;;;;;;;;2*+1;-1/p-1/t45-,48+,51+;;;;;;;;;;/m1........../s1/i;;;;;;;1T;;;.

What are the key properties of CID 158415387?

CID 158415387 has a molecular weight of 3259.33 g/mol, XLogP of 17.00, 60 rotatable bonds, 3 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158415387 is sourced from PubChem (CID 158415387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).