CID 159617407

C₁₉₂H₁₁₆F₃Ir₆N₂₁O₂S₁₁-6 — CID 159617407

About CID 159617407

CID 159617407 (PubChem CID 159617407) has the molecular formula C₁₉₂H₁₁₆F₃Ir₆N₂₁O₂S₁₁-6 and a molecular weight of 4312.22 g/mol.

Molecular Properties

• Compound Name: CID 159617407
• PubChem CID: 159617407
• Molecular Formula: C₁₉₂H₁₁₆F₃Ir₆N₂₁O₂S₁₁-6
• Molecular Weight: 4312.22 g/mol
• Exact Mass: 4313.43
• IUPAC Name: —
• SMILES: CCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4cc(C)sc4n4ccnc54)n3)ccc21.Cc1[c-]c2c(s1)c1c(ncn1-c1ccccc1)n1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnc21.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c6cscc6c6sc[c-]c6c5n4)cc3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1csc2c1c1nc(Cc3ccc4c(c3)c3ccccc3n4-c3ccccc3)cn1c1sccc21.[c-]1csc2c1c1ncc(C3(n4c5ccccc5c5ccccc54)CCCCC3)n1c1sccc21.[c-]1sc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)c2c1c1nccn1c1oc3ccccc3c21
• InChI: InChI=1S/C41H24N5OS.C31H21N4S2.C31H16N3OS2.C30H15F3N3S2.C30H18N3S2.C29H22N3S2.6Ir/c1-24-19-32-39(48-24)38-41(43-23-44(38)26-9-3-2-4-10-26)46-35(22-42-40(32)46)25-15-17-34-30(20-25)28-11-5-7-13-33(28)45(34)27-16-18-37-31(21-27)29-12-6-8-14-36(29)47-37;1-3-34-26-10-5-4-7-20(26)21-16-19(11-12-27(21)34)24-8-6-9-25(33-24)29-28-22-15-18(2)37-31(22)35-14-13-32-30(35)23(28)17-36-29;1-4-10-22-18(7-1)19-8-2-5-11-23(19)34(22)26-14-13-25(37-26)29-27-21(17-36-29)30-32-15-16-33(30)31-28(27)20-9-3-6-12-24(20)35-31;31-30(32,33)36-25-4-2-1-3-20(25)22-13-19(9-10-26(22)36)17-5-7-18(8-6-17)24-14-35-27-16-37-15-23(27)28-21(11-12-38-28)29(35)34-24;1-2-6-21(7-3-1)33-26-9-5-4-8-22(26)25-17-19(10-11-27(25)33)16-20-18-32-29(31-20)23-12-14-34-28(23)24-13-15-35-30(24)32;1-6-14-29(15-7-1,32-23-10-4-2-8-19(23)20-9-3-5-11-24(20)32)25-18-30-27-21-12-16-33-26(21)22-13-17-34-28(22)31(25)27;;;;;;/h2-18,20-23H,1H3;4-16H,3H2,1-2H3;1-16H;1-10,12-16H;1-11,13-15,17-18H,16H2;2-5,8-11,13,16-18H,1,6-7,14-15H2;;;;;;/q6*-1
• InChIKey: YOYAQDDHZMTLJU-UHFFFAOYSA-N
• XLogP: 54.56
• TPSA: 190.37 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 15
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4312.22
LogP ≤ 5	54.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159617407?

The IUPAC name of CID 159617407 (CID 159617407) is not available.

What is the SMILES notation for CID 159617407?

The canonical SMILES for CID 159617407 is CCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4cc(C)sc4n4ccnc54)n3)ccc21.Cc1[c-]c2c(s1)c1c(ncn1-c1ccccc1)n1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnc21.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c6cscc6c6sc[c-]c6c5n4)cc3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1csc2c1c1nc(Cc3ccc4c(c3)c3ccccc3n4-c3ccccc3)cn1c1sccc21.[c-]1csc2c1c1ncc(C3(n4c5ccccc5c5ccccc54)CCCCC3)n1c1sccc21.[c-]1sc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)c2c1c1nccn1c1oc3ccccc3c21.

What is the InChIKey of CID 159617407?

The InChIKey is YOYAQDDHZMTLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N5OS.C31H21N4S2.C31H16N3OS2.C30H15F3N3S2.C30H18N3S2.C29H22N3S2.6Ir/c1-24-19-32-39(48-24)38-41(43-23-44(38)26-9-3-2-4-10-26)46-35(22-42-40(32)46)25-15-17-34-30(20-25)28-11-5-7-13-33(28)45(34)27-16-18-37-31(21-27)29-12-6-8-14-36(29)47-37;1-3-34-26-10-5-4-7-20(26)21-16-19(11-12-27(21)34)24-8-6-9-25(33-24)29-28-22-15-18(2)37-31(22)35-14-13-32-30(35)23(28)17-36-29;1-4-10-22-18(7-1)19-8-2-5-11-23(19)34(22)26-14-13-25(37-26)29-27-21(17-36-29)30-32-15-16-33(30)31-28(27)20-9-3-6-12-24(20)35-31;31-30(32,33)36-25-4-2-1-3-20(25)22-13-19(9-10-26(22)36)17-5-7-18(8-6-17)24-14-35-27-16-37-15-23(27)28-21(11-12-38-28)29(35)34-24;1-2-6-21(7-3-1)33-26-9-5-4-8-22(26)25-17-19(10-11-27(25)33)16-20-18-32-29(31-20)23-12-14-34-28(23)24-13-15-35-30(24)32;1-6-14-29(15-7-1,32-23-10-4-2-8-19(23)20-9-3-5-11-24(20)32)25-18-30-27-21-12-16-33-26(21)22-13-17-34-28(22)31(25)27;;;;;;/h2-18,20-23H,1H3;4-16H,3H2,1-2H3;1-16H;1-10,12-16H;1-11,13-15,17-18H,16H2;2-5,8-11,13,16-18H,1,6-7,14-15H2;;;;;;/q6*-1;;;;;;.

What are the key properties of CID 159617407?

CID 159617407 has a molecular weight of 4312.22 g/mol, XLogP of 54.56, 15 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159617407 is sourced from PubChem (CID 159617407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159617407 — identifiers, structure, computed properties (public domain)

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