CID 160692411

C₁₄₉H₂₁₇BFLiN₂₄NaO₁₉S₅Ti — CID 160692411

About CID 160692411

CID 160692411 (PubChem CID 160692411) has the molecular formula C₁₄₉H₂₁₇BFLiN₂₄NaO₁₉S₅Ti and a molecular weight of 2917.47 g/mol.

Molecular Properties

• Compound Name: CID 160692411
• PubChem CID: 160692411
• Molecular Formula: C₁₄₉H₂₁₇BFLiN₂₄NaO₁₉S₅Ti
• Molecular Weight: 2917.47 g/mol
• Exact Mass: 2915.50
• IUPAC Name: —
• SMILES: C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncs3)cn12)N1CCC(N(C)C)CC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3cncs3)cn2c(C(C)=O)c1C.CN(C)C1CCNCC1.Cc1c(C(=O)O)cc2cc(-c3cncs3)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncs3)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cncs4)cn3c(C(C)N3CCC(N(C)C)CC3)c2C)c(=O)[nH]1.[2H]CF.[B].[H-].[Li+].[Na+].[OH-].[Ti]
• InChI: InChI=1S/C30H38N6O2S.C25H34N4O2S.C25H32N4O2S.C22H28N4O2S.C17H16N2O3S.C8H12N2O.C7H16N2.4C3H8O.C2H4O2.CH3F.B.Li.Na.H2O.Ti.H/c1-18-11-19(2)33-30(38)26(18)14-32-29(37)25-13-24-12-22(27-15-31-17-39-27)16-36(24)28(20(25)3)21(4)35-9-7-23(8-10-35)34(5)6;2*1-16(2)31-25(30)22-12-21-11-19(23-13-26-15-32-23)14-29(21)24(17(22)3)18(4)28-9-7-20(8-10-28)27(5)6;1-14-19(22(27)28)10-18-9-16(20-11-23-13-29-20)12-26(18)21(14)15(2)25-7-5-17(6-8-25)24(3)4;1-4-22-17(21)14-6-13-5-12(15-7-18-9-23-15)8-19(13)16(10(14)2)11(3)20;1-5-3-6(2)10-8(11)7(5)4-9;1-9(2)7-3-5-8-6-4-7;4*1-3(2)4;1-2(3)4;1-2;;;;;;/h11-13,15-17,21,23H,7-10,14H2,1-6H3,(H,32,37)(H,33,38);11-16,18,20H,7-10H2,1-6H3;11-16,20H,4,7-10H2,1-3,5-6H3;9-13,15,17H,5-8H2,1-4H3,(H,27,28);5-9H,4H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);7-8H,3-6H2,1-2H3;4*3-4H,1-2H3;1H3,(H,3,4);1H3;;;;1H2;;/q;;;;;;;;;;;;;;2*+1;;;-1/p-1/i;;;;;;;;;;;;1D
• InChIKey: LOLBFFUEWHDAGP-ARLWYTCNSA-M
• XLogP: 19.09
• TPSA: 530.02 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 43
• Rotatable Bonds: 30
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2917.47
LogP ≤ 5	19.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 160692411?

The IUPAC name of CID 160692411 (CID 160692411) is not available.

What is the SMILES notation for CID 160692411?

The canonical SMILES for CID 160692411 is C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncs3)cn12)N1CCC(N(C)C)CC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3cncs3)cn2c(C(C)=O)c1C.CN(C)C1CCNCC1.Cc1c(C(=O)O)cc2cc(-c3cncs3)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncs3)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cncs4)cn3c(C(C)N3CCC(N(C)C)CC3)c2C)c(=O)[nH]1.[2H]CF.[B].[H-].[Li+].[Na+].[OH-].[Ti].

What is the InChIKey of CID 160692411?

The InChIKey is LOLBFFUEWHDAGP-ARLWYTCNSA-M. The full InChI is InChI=1S/C30H38N6O2S.C25H34N4O2S.C25H32N4O2S.C22H28N4O2S.C17H16N2O3S.C8H12N2O.C7H16N2.4C3H8O.C2H4O2.CH3F.B.Li.Na.H2O.Ti.H/c1-18-11-19(2)33-30(38)26(18)14-32-29(37)25-13-24-12-22(27-15-31-17-39-27)16-36(24)28(20(25)3)21(4)35-9-7-23(8-10-35)34(5)6;2*1-16(2)31-25(30)22-12-21-11-19(23-13-26-15-32-23)14-29(21)24(17(22)3)18(4)28-9-7-20(8-10-28)27(5)6;1-14-19(22(27)28)10-18-9-16(20-11-23-13-29-20)12-26(18)21(14)15(2)25-7-5-17(6-8-25)24(3)4;1-4-22-17(21)14-6-13-5-12(15-7-18-9-23-15)8-19(13)16(10(14)2)11(3)20;1-5-3-6(2)10-8(11)7(5)4-9;1-9(2)7-3-5-8-6-4-7;4*1-3(2)4;1-2(3)4;1-2;;;;;;/h11-13,15-17,21,23H,7-10,14H2,1-6H3,(H,32,37)(H,33,38);11-16,18,20H,7-10H2,1-6H3;11-16,20H,4,7-10H2,1-3,5-6H3;9-13,15,17H,5-8H2,1-4H3,(H,27,28);5-9H,4H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);7-8H,3-6H2,1-2H3;4*3-4H,1-2H3;1H3,(H,3,4);1H3;;;;1H2;;/q;;;;;;;;;;;;;;2*+1;;;-1/p-1/i;;;;;;;;;;;;1D;;;;;;.

What are the key properties of CID 160692411?

CID 160692411 has a molecular weight of 2917.47 g/mol, XLogP of 19.09, 30 rotatable bonds, 11 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160692411 is sourced from PubChem (CID 160692411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160692411 — identifiers, structure, computed properties (public domain)

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