CID 159222517

C156H111F2N15Ni5 — CID 159222517

About CID 159222517

CID 159222517 (PubChem CID 159222517) has the molecular formula C156H111F2N15Ni5 and a molecular weight of 2527.17 g/mol.

Molecular Properties

• Compound Name: CID 159222517
• PubChem CID: 159222517
• Molecular Formula: C156H111F2N15Ni5
• Molecular Weight: 2527.17 g/mol
• Exact Mass: 2521.59
• IUPAC Name: —
• SMILES: CC(C)(C)c1cc2c3[n-]c4c(cc(C(C)(C)C)cc4c3c1)-c1cccc(n1)-c1[c-]c(ccc1)-c1cccc-2n1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)c(-c3[c-]c(-c4ccccn4)ccc3)nc1n2-c1[c-]cccc1.Fc1c[c-]c2c(c1)c1cc(F)ccc1n2-c1cccc(-c2[c-]c(-c3ccccn3)ccc2)n1.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[c-]1c(-c2ccccn2)cccc1-c1ccc2c3ccccc3n(-c3[c-]cccc3)c2n1.[c-]1c2cccc1-c1cccc(n1)-c1cccc3c1[n-]c1c(cccc13)-c1cccc-2n1
• InChI: InChI=1S/C36H31N3.C36H33N3.C28H15F2N3.C28H15N3.C28H17N3.5Ni/c1-35(2,3)23-17-25-26-18-24(36(4,5)6)20-28-32-15-9-13-30(38-32)22-11-7-10-21(16-22)29-12-8-14-31(37-29)27(19-23)33(25)39-34(26)28;1-35(2,3)26-18-19-32-28(22-26)29-23-30(36(4,5)6)33(38-34(29)39(32)27-15-8-7-9-16-27)25-14-12-13-24(21-25)31-17-10-11-20-37-31;29-20-10-12-26-22(16-20)23-17-21(30)11-13-27(23)33(26)28-9-4-8-25(32-28)19-6-3-5-18(15-19)24-7-1-2-14-31-24;1-6-17-16-18(7-1)24-13-5-15-26(30-24)22-11-3-9-20-19-8-2-10-21(27(19)31-28(20)22)25-14-4-12-23(17)29-25;1-2-11-22(12-3-1)31-27-15-5-4-13-23(27)24-16-17-26(30-28(24)31)21-10-8-9-20(19-21)25-14-6-7-18-29-25;;;;;/h7-15,17-20H,1-6H3;7-15,17-20,22-23H,1-6H3;1-12,14,16-17H;1-15H;1-11,13-18H;;;;;/q5*-2;5*+2
• InChIKey: YKVRONJJSTUBDA-UHFFFAOYSA-N
• XLogP: 38.02
• TPSA: 171.89 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2527.17
LogP ≤ 5	38.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159222517?

The IUPAC name of CID 159222517 (CID 159222517) is not available.

What is the SMILES notation for CID 159222517?

The canonical SMILES for CID 159222517 is CC(C)(C)c1cc2c3[n-]c4c(cc(C(C)(C)C)cc4c3c1)-c1cccc(n1)-c1[c-]c(ccc1)-c1cccc-2n1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)c(-c3[c-]c(-c4ccccn4)ccc3)nc1n2-c1[c-]cccc1.Fc1c[c-]c2c(c1)c1cc(F)ccc1n2-c1cccc(-c2[c-]c(-c3ccccn3)ccc2)n1.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[c-]1c(-c2ccccn2)cccc1-c1ccc2c3ccccc3n(-c3[c-]cccc3)c2n1.[c-]1c2cccc1-c1cccc(n1)-c1cccc3c1[n-]c1c(cccc13)-c1cccc-2n1.

What is the InChIKey of CID 159222517?

The InChIKey is YKVRONJJSTUBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3.C36H33N3.C28H15F2N3.C28H15N3.C28H17N3.5Ni/c1-35(2,3)23-17-25-26-18-24(36(4,5)6)20-28-32-15-9-13-30(38-32)22-11-7-10-21(16-22)29-12-8-14-31(37-29)27(19-23)33(25)39-34(26)28;1-35(2,3)26-18-19-32-28(22-26)29-23-30(36(4,5)6)33(38-34(29)39(32)27-15-8-7-9-16-27)25-14-12-13-24(21-25)31-17-10-11-20-37-31;29-20-10-12-26-22(16-20)23-17-21(30)11-13-27(23)33(26)28-9-4-8-25(32-28)19-6-3-5-18(15-19)24-7-1-2-14-31-24;1-6-17-16-18(7-1)24-13-5-15-26(30-24)22-11-3-9-20-19-8-2-10-21(27(19)31-28(20)22)25-14-4-12-23(17)29-25;1-2-11-22(12-3-1)31-27-15-5-4-13-23(27)24-16-17-26(30-28(24)31)21-10-8-9-20(19-21)25-14-6-7-18-29-25;;;;;/h7-15,17-20H,1-6H3;7-15,17-20,22-23H,1-6H3;1-12,14,16-17H;1-15H;1-11,13-18H;;;;;/q5*-2;5*+2.

What are the key properties of CID 159222517?

CID 159222517 has a molecular weight of 2527.17 g/mol, XLogP of 38.02, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159222517 is sourced from PubChem (CID 159222517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).