CID 157318380

C142H120Ir2N8O4PtS2 — CID 157318380

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nc3ccccc3c3sccc23)cc1.CC1(C)c2cccc3c2-c2c4c1cccc4cc[n+]2C3.CC1(c2ccccc2)c2ccc(-c3ccccn3)[c-]c2N2c3[c-]c(-c4ccccn4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc1c32.[2H]c1c([2H])c(C)c(-c2c([2H])n3c4c5c(c([2H])c([2H])c([2H])c5c5c([2H])c(C)c([2H])c([2H])c5[n+]24)C3)c(C2CCCCC2)c1[2H].[Ir].[Ir].[Pt+2].[c-]1ccccc1-c1nccc2sccc12
InChIInChI=1S/C49H33N3.C30H29N2.C21H18NS.C19H16N.C13H8NS.2C5H8O2.2Ir.Pt/c1-48(36-16-5-2-6-17-36)39-28-26-34(43-24-11-13-30-50-43)32-45(39)52-46-33-35(44-25-12-14-31-51-44)27-29-40(46)49(37-18-7-3-8-19-37,38-20-9-4-10-21-38)42-23-15-22-41(48)47(42)52;1-19-14-15-26-25(16-19)24-13-7-11-22-17-31-18-27(32(26)30(31)29(22)24)28-20(2)8-6-12-23(28)21-9-4-3-5-10-21;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;1-19(2)14-7-3-5-12-9-10-20-11-13-6-4-8-15(19)17(13)18(20)16(12)14;1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13;2*1-4(6)3-5(2)7;;;/h2-31H,1H3;6-8,11-16,18,21H,3-5,9-10,17H2,1-2H3;4-8,10-13H,1-3H3;3-10H,11H2,1-2H3;1-4,6-9H;2*3,6H,1-2H3;;;/q-2;+1;-1;+1;-1;;;;;+2/i;6D,7D,8D,11D,12D,13D,14D,15D,16D,18D;;;;;;;;
InChIKeyAUIHIHVJYAXSIA-ULSJUXKFSA-N
MW2656.28 g/mol
LogP34.31
Rot. Bonds11

About CID 157318380

CID 157318380 (PubChem CID 157318380) has the molecular formula C142H120Ir2N8O4PtS2 and a molecular weight of 2656.28 g/mol.

Molecular Properties

Compound NameCID 157318380
PubChem CID157318380
Molecular FormulaC142H120Ir2N8O4PtS2
Molecular Weight2656.28 g/mol
Exact Mass2655.84
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nc3ccccc3c3sccc23)cc1.CC1(C)c2cccc3c2-c2c4c1cccc4cc[n+]2C3.CC1(c2ccccc2)c2ccc(-c3ccccn3)[c-]c2N2c3[c-]c(-c4ccccn4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc1c32.[2H]c1c([2H])c(C)c(-c2c([2H])n3c4c5c(c([2H])c([2H])c([2H])c5c5c([2H])c(C)c([2H])c([2H])c5[n+]24)C3)c(C2CCCCC2)c1[2H].[Ir].[Ir].[Pt+2].[c-]1ccccc1-c1nccc2sccc12
InChIInChI=1S/C49H33N3.C30H29N2.C21H18NS.C19H16N.C13H8NS.2C5H8O2.2Ir.Pt/c1-48(36-16-5-2-6-17-36)39-28-26-34(43-24-11-13-30-50-43)32-45(39)52-46-33-35(44-25-12-14-31-51-44)27-29-40(46)49(37-18-7-3-8-19-37,38-20-9-4-10-21-38)42-23-15-22-41(48)47(42)52;1-19-14-15-26-25(16-19)24-13-7-11-22-17-31-18-27(32(26)30(31)29(22)24)28-20(2)8-6-12-23(28)21-9-4-3-5-10-21;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;1-19(2)14-7-3-5-12-9-10-20-11-13-6-4-8-15(19)17(13)18(20)16(12)14;1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13;2*1-4(6)3-5(2)7;;;/h2-31H,1H3;6-8,11-16,18,21H,3-5,9-10,17H2,1-2H3;4-8,10-13H,1-3H3;3-10H,11H2,1-2H3;1-4,6-9H;2*3,6H,1-2H3;;;/q-2;+1;-1;+1;-1;;;;;+2/i;6D,7D,8D,11D,12D,13D,14D,15D,16D,18D;;;;;;;;
InChIKeyAUIHIHVJYAXSIA-ULSJUXKFSA-N
XLogP34.31
TPSA142.31 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002656.28
LogP ≤ 534.31
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157318380?
The IUPAC name of CID 157318380 (CID 157318380) is not available.
What is the SMILES notation for CID 157318380?
The canonical SMILES for CID 157318380 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nc3ccccc3c3sccc23)cc1.CC1(C)c2cccc3c2-c2c4c1cccc4cc[n+]2C3.CC1(c2ccccc2)c2ccc(-c3ccccn3)[c-]c2N2c3[c-]c(-c4ccccn4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc1c32.[2H]c1c([2H])c(C)c(-c2c([2H])n3c4c5c(c([2H])c([2H])c([2H])c5c5c([2H])c(C)c([2H])c([2H])c5[n+]24)C3)c(C2CCCCC2)c1[2H].[Ir].[Ir].[Pt+2].[c-]1ccccc1-c1nccc2sccc12.
What is the InChIKey of CID 157318380?
The InChIKey is AUIHIHVJYAXSIA-ULSJUXKFSA-N. The full InChI is InChI=1S/C49H33N3.C30H29N2.C21H18NS.C19H16N.C13H8NS.2C5H8O2.2Ir.Pt/c1-48(36-16-5-2-6-17-36)39-28-26-34(43-24-11-13-30-50-43)32-45(39)52-46-33-35(44-25-12-14-31-51-44)27-29-40(46)49(37-18-7-3-8-19-37,38-20-9-4-10-21-38)42-23-15-22-41(48)47(42)52;1-19-14-15-26-25(16-19)24-13-7-11-22-17-31-18-27(32(26)30(31)29(22)24)28-20(2)8-6-12-23(28)21-9-4-3-5-10-21;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;1-19(2)14-7-3-5-12-9-10-20-11-13-6-4-8-15(19)17(13)18(20)16(12)14;1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13;2*1-4(6)3-5(2)7;;;/h2-31H,1H3;6-8,11-16,18,21H,3-5,9-10,17H2,1-2H3;4-8,10-13H,1-3H3;3-10H,11H2,1-2H3;1-4,6-9H;2*3,6H,1-2H3;;;/q-2;+1;-1;+1;-1;;;;;+2/i;6D,7D,8D,11D,12D,13D,14D,15D,16D,18D;;;;;;;;.
What are the key properties of CID 157318380?
CID 157318380 has a molecular weight of 2656.28 g/mol, XLogP of 34.31, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157318380 is sourced from PubChem (CID 157318380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).