CID 158090218

C102H89F7Ir5N9O3Pt-5 — CID 158090218

IUPAC—
SMILESCC(=O)C=C(C)O.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.OCc1ccnc(-c2[c-]cc(F)cc2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2]
InChIInChI=1S/C36H44N4.C16H8F2N.C12H9FNO.C11H6F2N.2C11H7FN.C5H8O2.5Ir.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-4(6)3-5(2)7;;;;;;/h17-20H,9-16H2,1-8H3;1-4,6-9H;1,3-7,15H,8H2;1-4,6-7H;2*1-4,6-8H;3,6H,1-2H3;;;;;;/q-2;5*-1;;;;;;;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;;
InChIKeyASSPNVICZKPTPS-WSZPVVFGSA-N
MW2778.04 g/mol
LogP24.84
Rot. Bonds14

About CID 158090218

CID 158090218 (PubChem CID 158090218) has the molecular formula C102H89F7Ir5N9O3Pt-5 and a molecular weight of 2778.04 g/mol.

Molecular Properties

Compound NameCID 158090218
PubChem CID158090218
Molecular FormulaC102H89F7Ir5N9O3Pt-5
Molecular Weight2778.04 g/mol
Exact Mass2780.48
IUPAC Name—
SMILESCC(=O)C=C(C)O.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.OCc1ccnc(-c2[c-]cc(F)cc2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2]
InChIInChI=1S/C36H44N4.C16H8F2N.C12H9FNO.C11H6F2N.2C11H7FN.C5H8O2.5Ir.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-4(6)3-5(2)7;;;;;;/h17-20H,9-16H2,1-8H3;1-4,6-9H;1,3-7,15H,8H2;1-4,6-7H;2*1-4,6-8H;3,6H,1-2H3;;;;;;/q-2;5*-1;;;;;;;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;;
InChIKeyASSPNVICZKPTPS-WSZPVVFGSA-N
XLogP24.84
TPSA175.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002778.04
LogP ≤ 524.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158090218?
The IUPAC name of CID 158090218 (CID 158090218) is not available.
What is the SMILES notation for CID 158090218?
The canonical SMILES for CID 158090218 is CC(=O)C=C(C)O.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.OCc1ccnc(-c2[c-]cc(F)cc2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2].
What is the InChIKey of CID 158090218?
The InChIKey is ASSPNVICZKPTPS-WSZPVVFGSA-N. The full InChI is InChI=1S/C36H44N4.C16H8F2N.C12H9FNO.C11H6F2N.2C11H7FN.C5H8O2.5Ir.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-4(6)3-5(2)7;;;;;;/h17-20H,9-16H2,1-8H3;1-4,6-9H;1,3-7,15H,8H2;1-4,6-7H;2*1-4,6-8H;3,6H,1-2H3;;;;;;/q-2;5*-1;;;;;;;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;;.
What are the key properties of CID 158090218?
CID 158090218 has a molecular weight of 2778.04 g/mol, XLogP of 24.84, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158090218 is sourced from PubChem (CID 158090218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).