CID 157060650

C80H86B2F9N11O6 — CID 157060650

IUPAC—

SMILESC.C.C.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CN([B]C=O)C3)cc2)ncc1C(F)(F)F.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CNC3)cc2)ncc1C(F)(F)F.O=C[B]N1CC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4CC(=O)O)n3)cc2)C1

InChIInChI=1S/C26H25BF3N4O2.C26H24BF3N3O3.C25H25F3N4O.3CH4/c28-26(29,30)22-13-32-25(11-17-5-7-19(8-6-17)21-14-34(15-21)27-16-35)33-23(22)10-9-18-3-1-2-4-20(18)12-24(31)36;28-26(29,30)22-13-31-24(11-17-5-7-19(8-6-17)21-14-33(15-21)27-16-34)32-23(22)10-9-18-3-1-2-4-20(18)12-25(35)36;26-25(27,28)21-15-31-24(11-16-5-7-18(8-6-16)20-13-30-14-20)32-22(21)10-9-17-3-1-2-4-19(17)12-23(29)33;;;/h1-8,13,16,21H,9-12,14-15H2,(H2,31,36);1-8,13,16,21H,9-12,14-15H2,(H,35,36);1-8,15,20,30H,9-14H2,(H2,29,33);3*1H4

InChIKeyBUHJBAOOKJMDBA-UHFFFAOYSA-N

MW1490.24 g/mol

LogP12.31

Rot. Bonds28

About CID 157060650

CID 157060650 (PubChem CID 157060650) has the molecular formula C80H86B2F9N11O6 and a molecular weight of 1490.24 g/mol.

Molecular Properties

Compound Name	CID 157060650
PubChem CID	157060650
Molecular Formula	C80H86B2F9N11O6
Molecular Weight	1490.24 g/mol
Exact Mass	1489.68
IUPAC Name	—
SMILES	C.C.C.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CN([B]C=O)C3)cc2)ncc1C(F)(F)F.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CNC3)cc2)ncc1C(F)(F)F.O=C[B]N1CC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4CC(=O)O)n3)cc2)C1
InChI	InChI=1S/C26H25BF3N4O2.C26H24BF3N3O3.C25H25F3N4O.3CH4/c28-26(29,30)22-13-32-25(11-17-5-7-19(8-6-17)21-14-34(15-21)27-16-35)33-23(22)10-9-18-3-1-2-4-20(18)12-24(31)36;28-26(29,30)22-13-31-24(11-17-5-7-19(8-6-17)21-14-33(15-21)27-16-34)32-23(22)10-9-18-3-1-2-4-20(18)12-25(35)36;26-25(27,28)21-15-31-24(11-16-5-7-18(8-6-16)20-13-30-14-20)32-22(21)10-9-17-3-1-2-4-19(17)12-23(29)33;;;/h1-8,13,16,21H,9-12,14-15H2,(H2,31,36);1-8,13,16,21H,9-12,14-15H2,(H,35,36);1-8,15,20,30H,9-14H2,(H2,29,33);3*1H4
InChIKey	BUHJBAOOKJMDBA-UHFFFAOYSA-N
XLogP	12.31
TPSA	253.47 Å²
H-Bond Donors	4
H-Bond Acceptors	14
Rotatable Bonds	28
Heavy Atoms	108
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.24
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 157060650?

The IUPAC name of CID 157060650 (CID 157060650) is not available.

What is the SMILES notation for CID 157060650?

The canonical SMILES for CID 157060650 is C.C.C.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CN([B]C=O)C3)cc2)ncc1C(F)(F)F.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CNC3)cc2)ncc1C(F)(F)F.O=C[B]N1CC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4CC(=O)O)n3)cc2)C1.

What is the InChIKey of CID 157060650?

The InChIKey is BUHJBAOOKJMDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BF3N4O2.C26H24BF3N3O3.C25H25F3N4O.3CH4/c28-26(29,30)22-13-32-25(11-17-5-7-19(8-6-17)21-14-34(15-21)27-16-35)33-23(22)10-9-18-3-1-2-4-20(18)12-24(31)36;28-26(29,30)22-13-31-24(11-17-5-7-19(8-6-17)21-14-33(15-21)27-16-34)32-23(22)10-9-18-3-1-2-4-20(18)12-25(35)36;26-25(27,28)21-15-31-24(11-16-5-7-18(8-6-16)20-13-30-14-20)32-22(21)10-9-17-3-1-2-4-19(17)12-23(29)33;;;/h1-8,13,16,21H,9-12,14-15H2,(H2,31,36);1-8,13,16,21H,9-12,14-15H2,(H,35,36);1-8,15,20,30H,9-14H2,(H2,29,33);3*1H4.

What are the key properties of CID 157060650?

CID 157060650 has a molecular weight of 1490.24 g/mol, XLogP of 12.31, 28 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157060650 is sourced from PubChem (CID 157060650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).