CID 162040799

C218H180F4IrN20O4Pt3-2 — CID 162040799

IUPAC—
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3O)n2)nc(-c2ccccc2O)c1.CC(C)(C)c1cn(-c2cccc(-n3cc(C(C)(C)C)c4ccccc43)c2)c2ccccc12.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.C30H32N2O2.C30H20N2.C30H32N2.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;1-29(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;1-29(2,3)25-19-31(27-16-9-7-14-23(25)27)21-12-11-13-22(18-21)32-20-26(30(4,5)6)24-15-8-10-17-28(24)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;7-18,33-34H,1-6H3;1-20H;7-20H,1-6H3;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;;;;;;;;;;;
InChIKeyZDPOWURVVQGERG-HJKMUYMTSA-N
MW4013.51 g/mol
LogP54.19
Rot. Bonds26

About CID 162040799

CID 162040799 (PubChem CID 162040799) has the molecular formula C218H180F4IrN20O4Pt3-2 and a molecular weight of 4013.51 g/mol.

Molecular Properties

Compound NameCID 162040799
PubChem CID162040799
Molecular FormulaC218H180F4IrN20O4Pt3-2
Molecular Weight4013.51 g/mol
Exact Mass4011.40
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3O)n2)nc(-c2ccccc2O)c1.CC(C)(C)c1cn(-c2cccc(-n3cc(C(C)(C)C)c4ccccc43)c2)c2ccccc12.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.C30H32N2O2.C30H20N2.C30H32N2.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;1-29(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;1-29(2,3)25-19-31(27-16-9-7-14-23(25)27)21-12-11-13-22(18-21)32-20-26(30(4,5)6)24-15-8-10-17-28(24)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;7-18,33-34H,1-6H3;1-20H;7-20H,1-6H3;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;;;;;;;;;;;
InChIKeyZDPOWURVVQGERG-HJKMUYMTSA-N
XLogP54.19
TPSA263.92 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms250
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004013.51
LogP ≤ 554.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

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Frequently Asked Questions

What is the IUPAC name of CID 162040799?
The IUPAC name of CID 162040799 (CID 162040799) is not available.
What is the SMILES notation for CID 162040799?
The canonical SMILES for CID 162040799 is CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3O)n2)nc(-c2ccccc2O)c1.CC(C)(C)c1cn(-c2cccc(-n3cc(C(C)(C)C)c4ccccc43)c2)c2ccccc12.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 162040799?
The InChIKey is ZDPOWURVVQGERG-HJKMUYMTSA-N. The full InChI is InChI=1S/2C36H24N2.C30H32N2O2.C30H20N2.C30H32N2.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;1-29(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;1-29(2,3)25-19-31(27-16-9-7-14-23(25)27)21-12-11-13-22(18-21)32-20-26(30(4,5)6)24-15-8-10-17-28(24)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;7-18,33-34H,1-6H3;1-20H;7-20H,1-6H3;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 162040799?
CID 162040799 has a molecular weight of 4013.51 g/mol, XLogP of 54.19, 26 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162040799 is sourced from PubChem (CID 162040799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).