CID 159817493

C₉₄H₇₀BF₉N₉O₈S — CID 159817493

About CID 159817493

CID 159817493 (PubChem CID 159817493) has the molecular formula C₉₄H₇₀BF₉N₉O₈S and a molecular weight of 1667.51 g/mol.

Molecular Properties

• Compound Name: CID 159817493
• PubChem CID: 159817493
• Molecular Formula: C₉₄H₇₀BF₉N₉O₈S
• Molecular Weight: 1667.51 g/mol
• Exact Mass: 1666.50
• IUPAC Name: —
• SMILES: C=Cc1cccc2[nH]ccc12.C=Cc1cccc2c1ccn2-c1ccc(Oc2ccc(C(F)(F)F)c(C#N)c2)cc1.CC1(C)OC[C@H](c2cccc3c2ccn3-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)O1.N#Cc1cc(Oc2ccc(-n3ccc4c([C@H](O)CO)cccc43)cc2)ccc1C(F)(F)F.O=Cc1cccc2[nH]ccc12.[B]=NS
• InChI: InChI=1S/C27H21F3N2O3.C24H17F3N2O3.C24H15F3N2O.C10H9N.C9H7NO.BHNS/c1-26(2)33-16-25(35-26)22-4-3-5-24-21(22)12-13-32(24)18-6-8-19(9-7-18)34-20-10-11-23(27(28,29)30)17(14-20)15-31;25-24(26,27)21-9-8-18(12-15(21)13-28)32-17-6-4-16(5-7-17)29-11-10-19-20(23(31)14-30)2-1-3-22(19)29;1-2-16-4-3-5-23-21(16)12-13-29(23)18-6-8-19(9-7-18)30-20-10-11-22(24(25,26)27)17(14-20)15-28;1-2-8-4-3-5-10-9(8)6-7-11-10;11-6-7-2-1-3-9-8(7)4-5-10-9;1-2-3/h3-14,25H,16H2,1-2H3;1-12,23,30-31H,14H2;2-14H,1H2;2-7,11H,1H2;1-6,10H;3H/t25-;23-;;;;/m11..../s1
• InChIKey: UURUPEISTXDKAA-GDTOOBFWSA-N
• XLogP: 24.41
• TPSA: 233.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.51
LogP ≤ 5	24.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159817493?

The IUPAC name of CID 159817493 (CID 159817493) is not available.

What is the SMILES notation for CID 159817493?

The canonical SMILES for CID 159817493 is C=Cc1cccc2[nH]ccc12.C=Cc1cccc2c1ccn2-c1ccc(Oc2ccc(C(F)(F)F)c(C#N)c2)cc1.CC1(C)OC[C@H](c2cccc3c2ccn3-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)O1.N#Cc1cc(Oc2ccc(-n3ccc4c([C@H](O)CO)cccc43)cc2)ccc1C(F)(F)F.O=Cc1cccc2[nH]ccc12.[B]=NS.

What is the InChIKey of CID 159817493?

The InChIKey is UURUPEISTXDKAA-GDTOOBFWSA-N. The full InChI is InChI=1S/C27H21F3N2O3.C24H17F3N2O3.C24H15F3N2O.C10H9N.C9H7NO.BHNS/c1-26(2)33-16-25(35-26)22-4-3-5-24-21(22)12-13-32(24)18-6-8-19(9-7-18)34-20-10-11-23(27(28,29)30)17(14-20)15-31;25-24(26,27)21-9-8-18(12-15(21)13-28)32-17-6-4-16(5-7-17)29-11-10-19-20(23(31)14-30)2-1-3-22(19)29;1-2-16-4-3-5-23-21(16)12-13-29(23)18-6-8-19(9-7-18)30-20-10-11-22(24(25,26)27)17(14-20)15-28;1-2-8-4-3-5-10-9(8)6-7-11-10;11-6-7-2-1-3-9-8(7)4-5-10-9;1-2-3/h3-14,25H,16H2,1-2H3;1-12,23,30-31H,14H2;2-14H,1H2;2-7,11H,1H2;1-6,10H;3H/t25-;23-;;;;/m11..../s1.

What are the key properties of CID 159817493?

CID 159817493 has a molecular weight of 1667.51 g/mol, XLogP of 24.41, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159817493 is sourced from PubChem (CID 159817493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159817493 — identifiers, structure, computed properties (public domain)

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