CID 161361871

C222H182F4IrN20O4Pt3-2 — CID 161361871

IUPAC—
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3O)n2)nc(-c2ccccc2O)c1.CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cccc(-n2cc(C(C)(C)C)c3ccccc32)c1.CC(C)(c1cccc(C(=O)O)n1)c1cccc(-n2[c-]ncn2)n1.CC(C)CC(CC(C)C)(c1cccc(-c2[c-]cc(F)nc2F)n1)c1cccc(-c2[c-]cc(F)nc2F)n1.[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(-c2cccc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c2)c1.[Ir].[Pt+2].[Pt].[Pt].[c-]1ccccc1-c1ccccn1.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1.c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/2C36H24N2.C34H34N2.C30H32N2O2.C30H20N2.C29H26F4N4.C16H14N5O2.C11H8N.Ir.3Pt/c2*1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38;1-33(2,3)23-18-19-32-28(20-23)26-14-7-10-17-31(26)36(32)25-13-11-12-24(21-25)35-22-29(34(4,5)6)27-15-8-9-16-30(27)35;1-29(2,3)19-15-23(21-11-7-9-13-27(21)33)31-25(17-19)26-18-20(30(4,5)6)16-24(32-26)22-12-8-10-14-28(22)34;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-17(2)15-29(16-18(3)4,23-9-5-7-21(34-23)19-11-13-25(30)36-27(19)32)24-10-6-8-22(35-24)20-12-14-26(31)37-28(20)33;1-16(2,12-6-3-5-11(19-12)15(22)23)13-7-4-8-14(20-13)21-10-17-9-18-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h2*1-24H;7-22H,1-6H3;7-18,33-34H,1-6H3;1-20H;5-10,13-14,17-18H,15-16H2,1-4H3;3-9H,1-2H3,(H,22,23);1-6,8-9H;;;;/q;;;;;-2;2*-1;;;;+2/i1D,2D,3D,4D,5D,6D,7D,8D,15D,16D,17D,18D,19D,20D,21D,22D;;;;;;;;;;;
InChIKeyMRCBIBXXXBFEFW-HJKMUYMTSA-N
MW4063.57 g/mol
LogP55.34
Rot. Bonds26

About CID 161361871

CID 161361871 (PubChem CID 161361871) has the molecular formula C222H182F4IrN20O4Pt3-2 and a molecular weight of 4063.57 g/mol.

Molecular Properties

Compound NameCID 161361871
PubChem CID161361871
Molecular FormulaC222H182F4IrN20O4Pt3-2
Molecular Weight4063.57 g/mol
Exact Mass4061.42
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3O)n2)nc(-c2ccccc2O)c1.CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cccc(-n2cc(C(C)(C)C)c3ccccc32)c1.CC(C)(c1cccc(C(=O)O)n1)c1cccc(-n2[c-]ncn2)n1.CC(C)CC(CC(C)C)(c1cccc(-c2[c-]cc(F)nc2F)n1)c1cccc(-c2[c-]cc(F)nc2F)n1.[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(-c2cccc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c2)c1.[Ir].[Pt+2].[Pt].[Pt].[c-]1ccccc1-c1ccccn1.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1.c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/2C36H24N2.C34H34N2.C30H32N2O2.C30H20N2.C29H26F4N4.C16H14N5O2.C11H8N.Ir.3Pt/c2*1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38;1-33(2,3)23-18-19-32-28(20-23)26-14-7-10-17-31(26)36(32)25-13-11-12-24(21-25)35-22-29(34(4,5)6)27-15-8-9-16-30(27)35;1-29(2,3)19-15-23(21-11-7-9-13-27(21)33)31-25(17-19)26-18-20(30(4,5)6)16-24(32-26)22-12-8-10-14-28(22)34;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-17(2)15-29(16-18(3)4,23-9-5-7-21(34-23)19-11-13-25(30)36-27(19)32)24-10-6-8-22(35-24)20-12-14-26(31)37-28(20)33;1-16(2,12-6-3-5-11(19-12)15(22)23)13-7-4-8-14(20-13)21-10-17-9-18-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h2*1-24H;7-22H,1-6H3;7-18,33-34H,1-6H3;1-20H;5-10,13-14,17-18H,15-16H2,1-4H3;3-9H,1-2H3,(H,22,23);1-6,8-9H;;;;/q;;;;;-2;2*-1;;;;+2/i1D,2D,3D,4D,5D,6D,7D,8D,15D,16D,17D,18D,19D,20D,21D,22D;;;;;;;;;;;
InChIKeyMRCBIBXXXBFEFW-HJKMUYMTSA-N
XLogP55.34
TPSA263.92 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms254
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004063.57
LogP ≤ 555.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

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Frequently Asked Questions

What is the IUPAC name of CID 161361871?
The IUPAC name of CID 161361871 (CID 161361871) is not available.
What is the SMILES notation for CID 161361871?
The canonical SMILES for CID 161361871 is CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3O)n2)nc(-c2ccccc2O)c1.CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cccc(-n2cc(C(C)(C)C)c3ccccc32)c1.CC(C)(c1cccc(C(=O)O)n1)c1cccc(-n2[c-]ncn2)n1.CC(C)CC(CC(C)C)(c1cccc(-c2[c-]cc(F)nc2F)n1)c1cccc(-c2[c-]cc(F)nc2F)n1.[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(-c2cccc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c2)c1.[Ir].[Pt+2].[Pt].[Pt].[c-]1ccccc1-c1ccccn1.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1.c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of CID 161361871?
The InChIKey is MRCBIBXXXBFEFW-HJKMUYMTSA-N. The full InChI is InChI=1S/2C36H24N2.C34H34N2.C30H32N2O2.C30H20N2.C29H26F4N4.C16H14N5O2.C11H8N.Ir.3Pt/c2*1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38;1-33(2,3)23-18-19-32-28(20-23)26-14-7-10-17-31(26)36(32)25-13-11-12-24(21-25)35-22-29(34(4,5)6)27-15-8-9-16-30(27)35;1-29(2,3)19-15-23(21-11-7-9-13-27(21)33)31-25(17-19)26-18-20(30(4,5)6)16-24(32-26)22-12-8-10-14-28(22)34;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-17(2)15-29(16-18(3)4,23-9-5-7-21(34-23)19-11-13-25(30)36-27(19)32)24-10-6-8-22(35-24)20-12-14-26(31)37-28(20)33;1-16(2,12-6-3-5-11(19-12)15(22)23)13-7-4-8-14(20-13)21-10-17-9-18-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h2*1-24H;7-22H,1-6H3;7-18,33-34H,1-6H3;1-20H;5-10,13-14,17-18H,15-16H2,1-4H3;3-9H,1-2H3,(H,22,23);1-6,8-9H;;;;/q;;;;;-2;2*-1;;;;+2/i1D,2D,3D,4D,5D,6D,7D,8D,15D,16D,17D,18D,19D,20D,21D,22D;;;;;;;;;;;.
What are the key properties of CID 161361871?
CID 161361871 has a molecular weight of 4063.57 g/mol, XLogP of 55.34, 26 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161361871 is sourced from PubChem (CID 161361871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).