CID 157299156

C178H146FIr5N9O6PtS2-6 — CID 157299156

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nc3ccccc3c3sccc23)cc1.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1[c-]c(-c2ncc(-c3c(C)cccc3C)cc2-c2cc(C)cc(C)c2)cc(C)c1.Fc1ccc(-c2ccc(-c3[c-]cccc3)nc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2].[c-]1c(-c2ccccn2)ccc2c1N1c3[c-]c(-c4ccccn4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc(c31)C2(c1ccccc1)c1ccccc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2sccc12
InChIInChI=1S/C54H35N3.C29H28N.C21H18NS.C18H14N.C17H11FN.C13H8NS.C11H8N.3C5H8O2.5Ir.Pt/c1-5-18-40(19-6-1)53(41-20-7-2-8-21-41)44-32-30-38(48-28-13-15-34-55-48)36-50(44)57-51-37-39(49-29-14-16-35-56-49)31-33-45(51)54(42-22-9-3-10-23-42,43-24-11-4-12-25-43)47-27-17-26-46(53)52(47)57;1-18-10-19(2)13-24(12-18)27-16-26(28-22(5)8-7-9-23(28)6)17-30-29(27)25-14-20(3)11-21(4)15-25;1-21(2,3)15-10-8-14(9-11-15)19-17-12-13-23-20(17)16-6-4-5-7-18(16)22-19;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;18-16-9-6-13(7-10-16)15-8-11-17(19-12-15)14-4-2-1-3-5-14;1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;;/h1-35H;7-14,16-17H,1-6H3;4-8,10-13H,1-3H3;3-6,8-11H,1-2H3;1-4,6-12H;1-4,6-9H;1-6,8-9H;3*3,6H,1-2H3;;;;;;/q-2;6*-1;;;;;;;;;+2
InChIKeyJIWDMMAISOCUQP-UHFFFAOYSA-N
MW3746.48 g/mol
LogP44.33
Rot. Bonds17

About CID 157299156

CID 157299156 (PubChem CID 157299156) has the molecular formula C178H146FIr5N9O6PtS2-6 and a molecular weight of 3746.48 g/mol.

Molecular Properties

Compound NameCID 157299156
PubChem CID157299156
Molecular FormulaC178H146FIr5N9O6PtS2-6
Molecular Weight3746.48 g/mol
Exact Mass3747.86
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nc3ccccc3c3sccc23)cc1.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1[c-]c(-c2ncc(-c3c(C)cccc3C)cc2-c2cc(C)cc(C)c2)cc(C)c1.Fc1ccc(-c2ccc(-c3[c-]cccc3)nc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2].[c-]1c(-c2ccccn2)ccc2c1N1c3[c-]c(-c4ccccn4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc(c31)C2(c1ccccc1)c1ccccc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2sccc12
InChIInChI=1S/C54H35N3.C29H28N.C21H18NS.C18H14N.C17H11FN.C13H8NS.C11H8N.3C5H8O2.5Ir.Pt/c1-5-18-40(19-6-1)53(41-20-7-2-8-21-41)44-32-30-38(48-28-13-15-34-55-48)36-50(44)57-51-37-39(49-29-14-16-35-56-49)31-33-45(51)54(42-22-9-3-10-23-42,43-24-11-4-12-25-43)47-27-17-26-46(53)52(47)57;1-18-10-19(2)13-24(12-18)27-16-26(28-22(5)8-7-9-23(28)6)17-30-29(27)25-14-20(3)11-21(4)15-25;1-21(2,3)15-10-8-14(9-11-15)19-17-12-13-23-20(17)16-6-4-5-7-18(16)22-19;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;18-16-9-6-13(7-10-16)15-8-11-17(19-12-15)14-4-2-1-3-5-14;1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;;/h1-35H;7-14,16-17H,1-6H3;4-8,10-13H,1-3H3;3-6,8-11H,1-2H3;1-4,6-12H;1-4,6-9H;1-6,8-9H;3*3,6H,1-2H3;;;;;;/q-2;6*-1;;;;;;;;;+2
InChIKeyJIWDMMAISOCUQP-UHFFFAOYSA-N
XLogP44.33
TPSA218.26 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003746.48
LogP ≤ 544.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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 157299156?
The IUPAC name of CID 157299156 (CID 157299156) is not available.
What is the SMILES notation for CID 157299156?
The canonical SMILES for CID 157299156 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nc3ccccc3c3sccc23)cc1.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1[c-]c(-c2ncc(-c3c(C)cccc3C)cc2-c2cc(C)cc(C)c2)cc(C)c1.Fc1ccc(-c2ccc(-c3[c-]cccc3)nc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2].[c-]1c(-c2ccccn2)ccc2c1N1c3[c-]c(-c4ccccn4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc(c31)C2(c1ccccc1)c1ccccc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2sccc12.
What is the InChIKey of CID 157299156?
The InChIKey is JIWDMMAISOCUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3.C29H28N.C21H18NS.C18H14N.C17H11FN.C13H8NS.C11H8N.3C5H8O2.5Ir.Pt/c1-5-18-40(19-6-1)53(41-20-7-2-8-21-41)44-32-30-38(48-28-13-15-34-55-48)36-50(44)57-51-37-39(49-29-14-16-35-56-49)31-33-45(51)54(42-22-9-3-10-23-42,43-24-11-4-12-25-43)47-27-17-26-46(53)52(47)57;1-18-10-19(2)13-24(12-18)27-16-26(28-22(5)8-7-9-23(28)6)17-30-29(27)25-14-20(3)11-21(4)15-25;1-21(2,3)15-10-8-14(9-11-15)19-17-12-13-23-20(17)16-6-4-5-7-18(16)22-19;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;18-16-9-6-13(7-10-16)15-8-11-17(19-12-15)14-4-2-1-3-5-14;1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;;/h1-35H;7-14,16-17H,1-6H3;4-8,10-13H,1-3H3;3-6,8-11H,1-2H3;1-4,6-12H;1-4,6-9H;1-6,8-9H;3*3,6H,1-2H3;;;;;;/q-2;6*-1;;;;;;;;;+2.
What are the key properties of CID 157299156?
CID 157299156 has a molecular weight of 3746.48 g/mol, XLogP of 44.33, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157299156 is sourced from PubChem (CID 157299156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).