CID 161446940

C124H102F10Ir6N11O3Pt-7 — CID 161446940

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.COc1ccnc(-c2[c-]cc(F)cc2)c1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2]
InChIInChI=1S/C36H44N4.C16H8F2N.C12H9FNO.2C11H6F2N.3C11H7FN.C5H8O2.6Ir.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;1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*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;2,4-8H,1H3;2*1-4,6-7H;3*1-4,6-8H;3,6H,1-2H3;;;;;;;/q-2;7*-1;;;;;;;;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;;;;;
InChIKeyRGDKWWFBDHGISI-CNWJLMGFSA-N
MW3332.61 g/mol
LogP30.87
Rot. Bonds16

About CID 161446940

CID 161446940 (PubChem CID 161446940) has the molecular formula C124H102F10Ir6N11O3Pt-7 and a molecular weight of 3332.61 g/mol.

Molecular Properties

Compound NameCID 161446940
PubChem CID161446940
Molecular FormulaC124H102F10Ir6N11O3Pt-7
Molecular Weight3332.61 g/mol
Exact Mass3335.55
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.COc1ccnc(-c2[c-]cc(F)cc2)c1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2]
InChIInChI=1S/C36H44N4.C16H8F2N.C12H9FNO.2C11H6F2N.3C11H7FN.C5H8O2.6Ir.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;1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*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;2,4-8H,1H3;2*1-4,6-7H;3*1-4,6-8H;3,6H,1-2H3;;;;;;;/q-2;7*-1;;;;;;;;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;;;;;
InChIKeyRGDKWWFBDHGISI-CNWJLMGFSA-N
XLogP30.87
TPSA190.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003332.61
LogP ≤ 530.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 161446940?
The IUPAC name of CID 161446940 (CID 161446940) is not available.
What is the SMILES notation for CID 161446940?
The canonical SMILES for CID 161446940 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.COc1ccnc(-c2[c-]cc(F)cc2)c1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2].
What is the InChIKey of CID 161446940?
The InChIKey is RGDKWWFBDHGISI-CNWJLMGFSA-N. The full InChI is InChI=1S/C36H44N4.C16H8F2N.C12H9FNO.2C11H6F2N.3C11H7FN.C5H8O2.6Ir.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;1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*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;2,4-8H,1H3;2*1-4,6-7H;3*1-4,6-8H;3,6H,1-2H3;;;;;;;/q-2;7*-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 161446940?
CID 161446940 has a molecular weight of 3332.61 g/mol, XLogP of 30.87, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161446940 is sourced from PubChem (CID 161446940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).