CID 158635466

C₁₁₈H₁₃₈AlBF₁₅LiN₁₈NaO₉ — CID 158635466

About CID 158635466

CID 158635466 (PubChem CID 158635466) has the molecular formula C₁₁₈H₁₃₈AlBF₁₅LiN₁₈NaO₉ and a molecular weight of 2305.21 g/mol.

Molecular Properties

• Compound Name: CID 158635466
• PubChem CID: 158635466
• Molecular Formula: C₁₁₈H₁₃₈AlBF₁₅LiN₁₈NaO₉
• Molecular Weight: 2305.21 g/mol
• Exact Mass: 2304.06
• IUPAC Name: —
• SMILES: CCC1(C(F)(F)F)C=C(c2ccccc2)Nc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn21.CCC1(C(F)(F)F)C=C(c2ccccc2)Nc2c(C(=O)O)cnn21.CCC1(C(F)(F)F)CC(c2ccccc2)Nc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn21.CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12.CCOC(=O)c1cnn2c1NC(c1ccccc1)=CC2(CC)C(F)(F)F.CC[Al](CC)CC.NC12CC3CC(CC(C3)C1)C2.[B].[H-].[Li+].[Na+].[OH-]
• InChI: InChI=1S/C26H31F3N4O.C26H29F3N4O.C18H18F3N3O2.C16H14F3N3O2.C16H12F3N3O2.C10H17N.3C2H5.Al.B.Li.Na.H2O.H/c2*1-2-25(26(27,28)29)14-21(19-6-4-3-5-7-19)31-22-20(15-30-33(22)25)23(34)32-24-11-16-8-17(12-24)10-18(9-16)13-24;1-3-17(18(19,20)21)10-14(12-8-6-5-7-9-12)23-15-13(11-22-24(15)17)16(25)26-4-2;1-2-15(16(17,18)19)8-12(10-6-4-3-5-7-10)21-13-11(14(23)24)9-20-22(13)15;1-2-24-15(23)11-9-20-22-13(16(17,18)19)8-12(21-14(11)22)10-6-4-3-5-7-10;11-10-4-7-1-8(5-10)3-9(2-7)6-10;3*1-2;;;;;;/h3-7,15-18,21,31H,2,8-14H2,1H3,(H,32,34);3-7,14-18,31H,2,8-13H2,1H3,(H,32,34);5-11,23H,3-4H2,1-2H3;3-9,21H,2H2,1H3,(H,23,24);3-9H,2H2,1H3;7-9H,1-6,11H2;3*1H2,2H3;;;;;1H2;/q;;;;;;;;;;;2*+1;;-1/p-1
• InChIKey: VBVOHCUFWMRFJA-UHFFFAOYSA-M
• XLogP: 21.04
• TPSA: 353.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2305.21
LogP ≤ 5	21.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158635466?

The IUPAC name of CID 158635466 (CID 158635466) is not available.

What is the SMILES notation for CID 158635466?

The canonical SMILES for CID 158635466 is CCC1(C(F)(F)F)C=C(c2ccccc2)Nc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn21.CCC1(C(F)(F)F)C=C(c2ccccc2)Nc2c(C(=O)O)cnn21.CCC1(C(F)(F)F)CC(c2ccccc2)Nc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn21.CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12.CCOC(=O)c1cnn2c1NC(c1ccccc1)=CC2(CC)C(F)(F)F.CC[Al](CC)CC.NC12CC3CC(CC(C3)C1)C2.[B].[H-].[Li+].[Na+].[OH-].

What is the InChIKey of CID 158635466?

The InChIKey is VBVOHCUFWMRFJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H31F3N4O.C26H29F3N4O.C18H18F3N3O2.C16H14F3N3O2.C16H12F3N3O2.C10H17N.3C2H5.Al.B.Li.Na.H2O.H/c2*1-2-25(26(27,28)29)14-21(19-6-4-3-5-7-19)31-22-20(15-30-33(22)25)23(34)32-24-11-16-8-17(12-24)10-18(9-16)13-24;1-3-17(18(19,20)21)10-14(12-8-6-5-7-9-12)23-15-13(11-22-24(15)17)16(25)26-4-2;1-2-15(16(17,18)19)8-12(10-6-4-3-5-7-10)21-13-11(14(23)24)9-20-22(13)15;1-2-24-15(23)11-9-20-22-13(16(17,18)19)8-12(21-14(11)22)10-6-4-3-5-7-10;11-10-4-7-1-8(5-10)3-9(2-7)6-10;3*1-2;;;;;;/h3-7,15-18,21,31H,2,8-14H2,1H3,(H,32,34);3-7,14-18,31H,2,8-13H2,1H3,(H,32,34);5-11,23H,3-4H2,1-2H3;3-9,21H,2H2,1H3,(H,23,24);3-9H,2H2,1H3;7-9H,1-6,11H2;3*1H2,2H3;;;;;1H2;/q;;;;;;;;;;;2*+1;;-1/p-1.

What are the key properties of CID 158635466?

CID 158635466 has a molecular weight of 2305.21 g/mol, XLogP of 21.04, 21 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158635466 is sourced from PubChem (CID 158635466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158635466 — identifiers, structure, computed properties (public domain)

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