CID 157440684

C92H68B6F18N6O16 — CID 157440684

About CID 157440684

CID 157440684 (PubChem CID 157440684) has the molecular formula C92H68B6F18N6O16 and a molecular weight of 1920.42 g/mol.

Molecular Properties

• Compound Name: CID 157440684
• PubChem CID: 157440684
• Molecular Formula: C92H68B6F18N6O16
• Molecular Weight: 1920.42 g/mol
• Exact Mass: 1920.50
• IUPAC Name: —
• SMILES: CCOC(C)C.[B]Oc1ccc(C(c2ccc(O[B])c(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)(C(F)(F)F)C(F)(F)F)cc1NC(=O)c1cccc(C(C)=O)c1.[B]Oc1ccc(C(c2ccc(O[B])c(NC(=O)c3ccc(Oc4ccc(C(=O)Nc5cc(C(c6ccc(O[B])c(N7C(=O)C8C9C=CC(C9)C8C7=O)c6)(C(F)(F)F)C(F)(F)F)ccc5O[B])cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)cc1NC
• InChI: InChI=1S/C54H34B4F12N4O9.C33H22B2F6N2O6.C5H12O/c1-71-35-21-29(8-16-39(35)80-55)49(51(59,60)61,52(62,63)64)30-9-17-40(81-56)36(22-30)72-45(75)25-4-12-33(13-5-25)79-34-14-6-26(7-15-34)46(76)73-37-23-31(10-18-41(37)82-57)50(53(65,66)67,54(68,69)70)32-11-19-42(83-58)38(24-32)74-47(77)43-27-2-3-28(20-27)44(43)48(74)78;1-15(44)16-3-2-4-19(11-16)28(45)42-22-13-20(7-9-24(22)48-34)31(32(36,37)38,33(39,40)41)21-8-10-25(49-35)23(14-21)43-29(46)26-17-5-6-18(12-17)27(26)30(43)47;1-4-6-5(2)3/h2-19,21-24,27-28,43-44,71H,20H2,1H3,(H,72,75)(H,73,76);2-11,13-14,17-18,26-27H,12H2,1H3,(H,42,45);5H,4H2,1-3H3
• InChIKey: LUMYOACKFPDREU-UHFFFAOYSA-N
• XLogP: 18.23
• TPSA: 265.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1920.42
LogP ≤ 5	18.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 157440684?

The IUPAC name of CID 157440684 (CID 157440684) is not available.

What is the SMILES notation for CID 157440684?

The canonical SMILES for CID 157440684 is CCOC(C)C.[B]Oc1ccc(C(c2ccc(O[B])c(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)(C(F)(F)F)C(F)(F)F)cc1NC(=O)c1cccc(C(C)=O)c1.[B]Oc1ccc(C(c2ccc(O[B])c(NC(=O)c3ccc(Oc4ccc(C(=O)Nc5cc(C(c6ccc(O[B])c(N7C(=O)C8C9C=CC(C9)C8C7=O)c6)(C(F)(F)F)C(F)(F)F)ccc5O[B])cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)cc1NC.

What is the InChIKey of CID 157440684?

The InChIKey is LUMYOACKFPDREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34B4F12N4O9.C33H22B2F6N2O6.C5H12O/c1-71-35-21-29(8-16-39(35)80-55)49(51(59,60)61,52(62,63)64)30-9-17-40(81-56)36(22-30)72-45(75)25-4-12-33(13-5-25)79-34-14-6-26(7-15-34)46(76)73-37-23-31(10-18-41(37)82-57)50(53(65,66)67,54(68,69)70)32-11-19-42(83-58)38(24-32)74-47(77)43-27-2-3-28(20-27)44(43)48(74)78;1-15(44)16-3-2-4-19(11-16)28(45)42-22-13-20(7-9-24(22)48-34)31(32(36,37)38,33(39,40)41)21-8-10-25(49-35)23(14-21)43-29(46)26-17-5-6-18(12-17)27(26)30(43)47;1-4-6-5(2)3/h2-19,21-24,27-28,43-44,71H,20H2,1H3,(H,72,75)(H,73,76);2-11,13-14,17-18,26-27H,12H2,1H3,(H,42,45);5H,4H2,1-3H3.

What are the key properties of CID 157440684?

CID 157440684 has a molecular weight of 1920.42 g/mol, XLogP of 18.23, 26 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157440684 is sourced from PubChem (CID 157440684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).