CID 158850186

C110H144B2F6N12Na2O28 — CID 158850186

About CID 158850186

CID 158850186 (PubChem CID 158850186) has the molecular formula C110H144B2F6N12Na2O28 and a molecular weight of 2264.01 g/mol.

Molecular Properties

• Compound Name: CID 158850186
• PubChem CID: 158850186
• Molecular Formula: C110H144B2F6N12Na2O28
• Molecular Weight: 2264.01 g/mol
• Exact Mass: 2263.01
• IUPAC Name: —
• SMILES: CC(=O)OOC(C)=O.CC(=O)OOC(C)=O.CC(O)(c1ccc(-c2ccc(C=O)cc2)cc1)C(F)(F)F.CCCC1CN(Cc2ccc(-c3ccc(C(C)(O)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.CCOC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1.CCOC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1Cc1ccncc1.CCOC(=O)CC1CNCCN1Cc1ccncc1.O=C=O.O=Cc1ccncc1.[B-]OC(C)=O.[B-]OC(C)=O.[Na+].[Na+]
• InChI: InChI=1S/C29H34F3N3O.C19H29N3O4.C16H13F3O2.C14H21N3O2.C13H24N2O4.C6H5NO.2C4H6O4.2C2H3BO2.CO2.2Na/c1-3-4-27-21-34(17-18-35(27)20-23-13-15-33-16-14-23)19-22-5-7-24(8-6-22)25-9-11-26(12-10-25)28(2,36)29(30,31)32;1-5-25-17(23)12-16-14-22(18(24)26-19(2,3)4)11-10-21(16)13-15-6-8-20-9-7-15;1-15(21,16(17,18)19)14-8-6-13(7-9-14)12-4-2-11(10-20)3-5-12;1-2-19-14(18)9-13-10-16-7-8-17(13)11-12-3-5-15-6-4-12;1-5-18-11(16)8-10-9-15(7-6-14-10)12(17)19-13(2,3)4;8-5-6-1-3-7-4-2-6;2*1-3(5)7-8-4(2)6;2*1-2(4)5-3;2-1-3;;/h5-16,27,36H,3-4,17-21H2,1-2H3;6-9,16H,5,10-14H2,1-4H3;2-10,21H,1H3;3-6,13,16H,2,7-11H2,1H3;10,14H,5-9H2,1-4H3;1-5H;2*1-2H3;2*1H3;;;/q;;;;;;;;2*-1;;2*+1
• InChIKey: ORBJIXJPJRCUIR-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 493.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 25
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2264.01
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 158850186?

The IUPAC name of CID 158850186 (CID 158850186) is not available.

What is the SMILES notation for CID 158850186?

The canonical SMILES for CID 158850186 is CC(=O)OOC(C)=O.CC(=O)OOC(C)=O.CC(O)(c1ccc(-c2ccc(C=O)cc2)cc1)C(F)(F)F.CCCC1CN(Cc2ccc(-c3ccc(C(C)(O)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.CCOC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1.CCOC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1Cc1ccncc1.CCOC(=O)CC1CNCCN1Cc1ccncc1.O=C=O.O=Cc1ccncc1.[B-]OC(C)=O.[B-]OC(C)=O.[Na+].[Na+].

What is the InChIKey of CID 158850186?

The InChIKey is ORBJIXJPJRCUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O.C19H29N3O4.C16H13F3O2.C14H21N3O2.C13H24N2O4.C6H5NO.2C4H6O4.2C2H3BO2.CO2.2Na/c1-3-4-27-21-34(17-18-35(27)20-23-13-15-33-16-14-23)19-22-5-7-24(8-6-22)25-9-11-26(12-10-25)28(2,36)29(30,31)32;1-5-25-17(23)12-16-14-22(18(24)26-19(2,3)4)11-10-21(16)13-15-6-8-20-9-7-15;1-15(21,16(17,18)19)14-8-6-13(7-9-14)12-4-2-11(10-20)3-5-12;1-2-19-14(18)9-13-10-16-7-8-17(13)11-12-3-5-15-6-4-12;1-5-18-11(16)8-10-9-15(7-6-14-10)12(17)19-13(2,3)4;8-5-6-1-3-7-4-2-6;2*1-3(5)7-8-4(2)6;2*1-2(4)5-3;2-1-3;;/h5-16,27,36H,3-4,17-21H2,1-2H3;6-9,16H,5,10-14H2,1-4H3;2-10,21H,1H3;3-6,13,16H,2,7-11H2,1H3;10,14H,5-9H2,1-4H3;1-5H;2*1-2H3;2*1H3;;;/q;;;;;;;;2*-1;;2*+1.

What are the key properties of CID 158850186?

CID 158850186 has a molecular weight of 2264.01 g/mol, XLogP of 7.99, 25 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158850186 is sourced from PubChem (CID 158850186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).