CID 158698362

C189H153F4IrN16Pt3 — CID 158698362

About CID 158698362

CID 158698362 (PubChem CID 158698362) has the molecular formula C189H153F4IrN16Pt3 and a molecular weight of 3501.86 g/mol.

Molecular Properties

• Compound Name: CID 158698362
• PubChem CID: 158698362
• Molecular Formula: C189H153F4IrN16Pt3
• Molecular Weight: 3501.86 g/mol
• Exact Mass: 3500.10
• IUPAC Name: —
• SMILES: CC(C)c1cc(-c2ccc(F)cc2)cc(C(C)C)c1-n1c(-c2[c-]c(Cc3[c-]c4c(cc3)c3cccc5c6cccnc6n4c35)ccc2)nc2ccccc21.CC(C)c1cc(-c2ccc(F)cc2)cc(C(C)C)c1-n1c(-c2[c-]c(Cc3[c-]c4c(cc3)c3ccccc3n4-c3ccccn3)ccc2)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]c(Cc3[c-]c(N4C=CN(C)[CH-]4)ccc3)ccc2)nc2cc(-c3ccc(F)cc3)ccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]c(Cc3[c-]c4c(cc3)c3ccccc3n4-c3ccccn3)ccc2)nc2cc(-c3ccc(F)cc3)ccc21.[Ir+3].[Pt+2].[Pt+2].[Pt+2]
• InChI: InChI=1S/C49H37FN4.2C49H39FN4.C42H38FN4.Ir.3Pt/c1-29(2)41-27-35(33-18-20-36(50)21-19-33)28-42(30(3)4)47(41)53-44-16-6-5-15-43(44)52-48(53)34-11-7-10-31(25-34)24-32-17-22-37-38-12-8-13-39-40-14-9-23-51-49(40)54(46(38)39)45(37)26-32;1-31(2)41-29-37(35-20-22-38(50)23-21-35)30-42(32(3)4)48(41)54-45-17-8-6-15-43(45)52-49(54)36-13-11-12-33(27-36)26-34-19-24-40-39-14-5-7-16-44(39)53(46(40)28-34)47-18-9-10-25-51-47;1-31(2)39-14-10-15-40(32(3)4)48(39)54-45-25-21-36(35-19-22-38(50)23-20-35)30-43(45)52-49(54)37-12-9-11-33(28-37)27-34-18-24-42-41-13-5-6-16-44(41)53(46(42)29-34)47-17-7-8-26-51-47;1-28(2)37-13-8-14-38(29(3)4)41(37)47-40-20-17-33(32-15-18-35(43)19-16-32)26-39(40)44-42(47)34-11-6-9-30(24-34)23-31-10-7-12-36(25-31)46-22-21-45(5)27-46;;;;/h5-23,27-30H,24H2,1-4H3;5-25,29-32H,26H2,1-4H3;5-26,30-32H,27H2,1-4H3;6-22,26-29H,23H2,1-5H3;;;;/q3*-2;-3;+3;3*+2
• InChIKey: VGLDSMARHVLOFF-UHFFFAOYSA-N
• XLogP: 47.61
• TPSA: 130.70 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3501.86
LogP ≤ 5	47.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158698362?

The IUPAC name of CID 158698362 (CID 158698362) is not available.

What is the SMILES notation for CID 158698362?

The canonical SMILES for CID 158698362 is CC(C)c1cc(-c2ccc(F)cc2)cc(C(C)C)c1-n1c(-c2[c-]c(Cc3[c-]c4c(cc3)c3cccc5c6cccnc6n4c35)ccc2)nc2ccccc21.CC(C)c1cc(-c2ccc(F)cc2)cc(C(C)C)c1-n1c(-c2[c-]c(Cc3[c-]c4c(cc3)c3ccccc3n4-c3ccccn3)ccc2)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]c(Cc3[c-]c(N4C=CN(C)[CH-]4)ccc3)ccc2)nc2cc(-c3ccc(F)cc3)ccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]c(Cc3[c-]c4c(cc3)c3ccccc3n4-c3ccccn3)ccc2)nc2cc(-c3ccc(F)cc3)ccc21.[Ir+3].[Pt+2].[Pt+2].[Pt+2].

What is the InChIKey of CID 158698362?

The InChIKey is VGLDSMARHVLOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37FN4.2C49H39FN4.C42H38FN4.Ir.3Pt/c1-29(2)41-27-35(33-18-20-36(50)21-19-33)28-42(30(3)4)47(41)53-44-16-6-5-15-43(44)52-48(53)34-11-7-10-31(25-34)24-32-17-22-37-38-12-8-13-39-40-14-9-23-51-49(40)54(46(38)39)45(37)26-32;1-31(2)41-29-37(35-20-22-38(50)23-21-35)30-42(32(3)4)48(41)54-45-17-8-6-15-43(45)52-49(54)36-13-11-12-33(27-36)26-34-19-24-40-39-14-5-7-16-44(39)53(46(40)28-34)47-18-9-10-25-51-47;1-31(2)39-14-10-15-40(32(3)4)48(39)54-45-25-21-36(35-19-22-38(50)23-20-35)30-43(45)52-49(54)37-12-9-11-33(28-37)27-34-18-24-42-41-13-5-6-16-44(41)53(46(42)29-34)47-17-7-8-26-51-47;1-28(2)37-13-8-14-38(29(3)4)41(37)47-40-20-17-33(32-15-18-35(43)19-16-32)26-39(40)44-42(47)34-11-6-9-30(24-34)23-31-10-7-12-36(25-31)46-22-21-45(5)27-46;;;;/h5-23,27-30H,24H2,1-4H3;5-25,29-32H,26H2,1-4H3;5-26,30-32H,27H2,1-4H3;6-22,26-29H,23H2,1-5H3;;;;/q3*-2;-3;+3;3*+2.

What are the key properties of CID 158698362?

CID 158698362 has a molecular weight of 3501.86 g/mol, XLogP of 47.61, 31 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158698362 is sourced from PubChem (CID 158698362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).