CID 167558866

C72H85BF9I2N10O14S2 — CID 167558866

About CID 167558866

CID 167558866 (PubChem CID 167558866) has the molecular formula C72H85BF9I2N10O14S2 and a molecular weight of 1814.26 g/mol.

Molecular Properties

• Compound Name: CID 167558866
• PubChem CID: 167558866
• Molecular Formula: C72H85BF9I2N10O14S2
• Molecular Weight: 1814.26 g/mol
• Exact Mass: 1813.37
• IUPAC Name: —
• SMILES: C#CCNc1ccc(S(N)(=O)=O)cc1OC.C1CCOC1.COc1cc(N)c2cc(I)n(CC(F)(F)F)c2c1.COc1cc(NC2CCOCC2)c2cc(C#CCNc3ccc(S(N)(=O)=O)cc3OC)n(CC(F)(F)F)c2c1.COc1cc(NC2CCOCC2)c2cc(I)n(CC(F)(F)F)c2c1.O=C1CCOCC1.[B]
• InChI: InChI=1S/C26H29F3N4O5S.C16H18F3IN2O2.C11H10F3IN2O.C10H12N2O3S.C5H8O2.C4H8O.B/c1-36-19-13-23(32-17-7-10-38-11-8-17)21-12-18(33(24(21)14-19)16-26(27,28)29)4-3-9-31-22-6-5-20(39(30,34)35)15-25(22)37-2;1-23-11-6-13(21-10-2-4-24-5-3-10)12-8-15(20)22(14(12)7-11)9-16(17,18)19;1-18-6-2-8(16)7-4-10(15)17(9(7)3-6)5-11(12,13)14;1-3-6-12-9-5-4-8(16(11,13)14)7-10(9)15-2;6-5-1-3-7-4-2-5;1-2-4-5-3-1;/h5-6,12-15,17,31-32H,7-11,16H2,1-2H3,(H2,30,34,35);6-8,10,21H,2-5,9H2,1H3;2-4H,5,16H2,1H3;1,4-5,7,12H,6H2,2H3,(H2,11,13,14);1-4H2;1-4H2
• InChIKey: KVIHGQBPUSEWON-UHFFFAOYSA-N
• XLogP: 12.90
• TPSA: 309.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1814.26
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 167558866?

The IUPAC name of CID 167558866 (CID 167558866) is not available.

What is the SMILES notation for CID 167558866?

The canonical SMILES for CID 167558866 is C#CCNc1ccc(S(N)(=O)=O)cc1OC.C1CCOC1.COc1cc(N)c2cc(I)n(CC(F)(F)F)c2c1.COc1cc(NC2CCOCC2)c2cc(C#CCNc3ccc(S(N)(=O)=O)cc3OC)n(CC(F)(F)F)c2c1.COc1cc(NC2CCOCC2)c2cc(I)n(CC(F)(F)F)c2c1.O=C1CCOCC1.[B].

What is the InChIKey of CID 167558866?

The InChIKey is KVIHGQBPUSEWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O5S.C16H18F3IN2O2.C11H10F3IN2O.C10H12N2O3S.C5H8O2.C4H8O.B/c1-36-19-13-23(32-17-7-10-38-11-8-17)21-12-18(33(24(21)14-19)16-26(27,28)29)4-3-9-31-22-6-5-20(39(30,34)35)15-25(22)37-2;1-23-11-6-13(21-10-2-4-24-5-3-10)12-8-15(20)22(14(12)7-11)9-16(17,18)19;1-18-6-2-8(16)7-4-10(15)17(9(7)3-6)5-11(12,13)14;1-3-6-12-9-5-4-8(16(11,13)14)7-10(9)15-2;6-5-1-3-7-4-2-5;1-2-4-5-3-1;/h5-6,12-15,17,31-32H,7-11,16H2,1-2H3,(H2,30,34,35);6-8,10,21H,2-5,9H2,1H3;2-4H,5,16H2,1H3;1,4-5,7,12H,6H2,2H3,(H2,11,13,14);1-4H2;1-4H2;.

What are the key properties of CID 167558866?

CID 167558866 has a molecular weight of 1814.26 g/mol, XLogP of 12.90, 18 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167558866 is sourced from PubChem (CID 167558866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).