CID 157263584

C₁₀₈H₁₁₁BBrF₈N₈O₁₄ — CID 157263584

About CID 157263584

CID 157263584 (PubChem CID 157263584) has the molecular formula C₁₀₈H₁₁₁BBrF₈N₈O₁₄ and a molecular weight of 1987.82 g/mol.

Molecular Properties

• Compound Name: CID 157263584
• PubChem CID: 157263584
• Molecular Formula: C₁₀₈H₁₁₁BBrF₈N₈O₁₄
• Molecular Weight: 1987.82 g/mol
• Exact Mass: 1985.74
• IUPAC Name: —
• SMILES: C.C.C.C.C.C=CO[B]O.C=Cc1cccc(C)c1Cn1nc(-c2cc(OC)c(C(=O)OC)cc2F)c2c(F)cccc21.CCc1cccc(C)c1Cn1nc(-c2cc(O)c(C(=O)OC)cc2F)c2c(F)cccc21.CCc1cccc(C)c1Cn1nc(-c2cc(OC)c(C(=O)OC)cc2F)c2c(F)cccc21.COC(=O)c1cc(F)c(-c2nn(Cc3c(C)cccc3Br)c3cccc(F)c23)cc1OC
• InChI: InChI=1S/C26H24F2N2O3.C26H22F2N2O3.C25H22F2N2O3.C24H19BrF2N2O3.C2H4BO2.5CH4/c2*1-5-16-9-6-8-15(2)19(16)14-30-22-11-7-10-20(27)24(22)25(29-30)17-13-23(32-3)18(12-21(17)28)26(31)33-4;1-4-15-8-5-7-14(2)18(15)13-29-21-10-6-9-19(26)23(21)24(28-29)16-12-22(30)17(11-20(16)27)25(31)32-3;1-13-6-4-7-17(25)16(13)12-29-20-9-5-8-18(26)22(20)23(28-29)14-11-21(31-2)15(10-19(14)27)24(30)32-3;1-2-5-3-4;;;;;/h6-13H,5,14H2,1-4H3;5-13H,1,14H2,2-4H3;5-12,30H,4,13H2,1-3H3;4-11H,12H2,1-3H3;2,4H,1H2;5*1H4
• InChIKey: JTBDCSUCPVCFKT-UHFFFAOYSA-N
• XLogP: 25.61
• TPSA: 253.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1987.82
LogP ≤ 5	25.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157263584?

The IUPAC name of CID 157263584 (CID 157263584) is not available.

What is the SMILES notation for CID 157263584?

The canonical SMILES for CID 157263584 is C.C.C.C.C.C=CO[B]O.C=Cc1cccc(C)c1Cn1nc(-c2cc(OC)c(C(=O)OC)cc2F)c2c(F)cccc21.CCc1cccc(C)c1Cn1nc(-c2cc(O)c(C(=O)OC)cc2F)c2c(F)cccc21.CCc1cccc(C)c1Cn1nc(-c2cc(OC)c(C(=O)OC)cc2F)c2c(F)cccc21.COC(=O)c1cc(F)c(-c2nn(Cc3c(C)cccc3Br)c3cccc(F)c23)cc1OC.

What is the InChIKey of CID 157263584?

The InChIKey is JTBDCSUCPVCFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O3.C26H22F2N2O3.C25H22F2N2O3.C24H19BrF2N2O3.C2H4BO2.5CH4/c2*1-5-16-9-6-8-15(2)19(16)14-30-22-11-7-10-20(27)24(22)25(29-30)17-13-23(32-3)18(12-21(17)28)26(31)33-4;1-4-15-8-5-7-14(2)18(15)13-29-21-10-6-9-19(26)23(21)24(28-29)16-12-22(30)17(11-20(16)27)25(31)32-3;1-13-6-4-7-17(25)16(13)12-29-20-9-5-8-18(26)22(20)23(28-29)14-11-21(31-2)15(10-19(14)27)24(30)32-3;1-2-5-3-4;;;;;/h6-13H,5,14H2,1-4H3;5-13H,1,14H2,2-4H3;5-12,30H,4,13H2,1-3H3;4-11H,12H2,1-3H3;2,4H,1H2;5*1H4.

What are the key properties of CID 157263584?

CID 157263584 has a molecular weight of 1987.82 g/mol, XLogP of 25.61, 24 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157263584 is sourced from PubChem (CID 157263584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157263584 — identifiers, structure, computed properties (public domain)

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