CID 161209560

C258H155F3Ir6N28OPt2-8 — CID 161209560

IUPAC—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4c[c-]c5c(c4)c4ccccc4c4ccnn54)n3)ccc21.Cc1c[c-]c2c(n1)c1ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc1c1ccnn21.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cc5c6ccccc6c6ccc[c-]c6n5n4)cc3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[Pt].[c-]1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc2c3cnccc3c3ccnn3c12.[c-]1cc(-n2c3ccccc3c3ccccc32)cc2c3ccccc3c3ccnn3c12.[c-]1cccc2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3c3ccnn3c12.[c-]1cccc2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ncnn3c12.[c-]1cccc2c3ccccc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccccc6c5c4)cnn3c12
InChIInChI=1S/C39H22N3O.C34H19F3N3.C34H23N4.C33H21N4.C33H20N3.C32H19N4.C27H16N3.C26H15N4.6Ir.2Pt/c1-2-13-30-26(9-1)27-10-4-7-15-36(27)42-39(30)33(23-40-42)24-17-19-35-31(21-24)28-11-3-6-14-34(28)41(35)25-18-20-38-32(22-25)29-12-5-8-16-37(29)43-38;35-34(36,37)39-30-11-5-3-10-27(30)28-19-23(17-18-31(28)39)21-13-15-22(16-14-21)29-20-33-26-9-2-1-7-24(26)25-8-4-6-12-32(25)40(33)38-29;1-2-37-31-13-6-5-10-26(31)28-21-22(14-16-32(28)37)29-11-7-12-30(36-29)23-15-17-33-27(20-23)24-8-3-4-9-25(24)34-18-19-35-38(33)34;1-21-13-16-32-33(35-21)27-15-14-23(20-28(27)31-17-18-34-37(31)32)22-7-6-8-24(19-22)36-29-11-4-2-9-25(29)26-10-3-5-12-30(26)36;1-2-8-24(9-3-1)35-30-12-6-4-11-26(30)29-21-23(15-17-31(29)35)22-14-16-27-28(20-22)25-10-5-7-13-32(25)36-33(27)18-19-34-36;1-3-10-29-24(8-1)25-9-2-4-11-30(25)35(29)23-7-5-6-21(18-23)22-12-13-31-27(19-22)28-20-33-16-14-26(28)32-15-17-34-36(31)32;1-2-8-20-19(7-1)23-17-18(13-14-26(23)30-27(20)15-16-28-30)29-24-11-5-3-9-21(24)22-10-4-6-12-25(22)29;1-4-10-23-18(7-1)19-8-2-5-11-24(19)29(23)17-13-14-21-22(15-17)20-9-3-6-12-25(20)30-26(21)27-16-28-30;;;;;;;;/h1-14,16-23H;1-11,13-20H;3-16,18-21H,2H2,1H3;2-15,17-20H,1H3;1-12,14-21H;1-12,14-20H;1-13,15-17H;1-11,13-16H;;;;;;;;/q8*-1;;;;;;;;
InChIKeyCZPAMYOPKVPCSF-UHFFFAOYSA-N
MW5263.73 g/mol
LogP63.93
Rot. Bonds15

About CID 161209560

CID 161209560 (PubChem CID 161209560) has the molecular formula C258H155F3Ir6N28OPt2-8 and a molecular weight of 5263.73 g/mol.

Molecular Properties

Compound NameCID 161209560
PubChem CID161209560
Molecular FormulaC258H155F3Ir6N28OPt2-8
Molecular Weight5263.73 g/mol
Exact Mass5265.00
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4c[c-]c5c(c4)c4ccccc4c4ccnn54)n3)ccc21.Cc1c[c-]c2c(n1)c1ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc1c1ccnn21.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cc5c6ccccc6c6ccc[c-]c6n5n4)cc3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[Pt].[c-]1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc2c3cnccc3c3ccnn3c12.[c-]1cc(-n2c3ccccc3c3ccccc32)cc2c3ccccc3c3ccnn3c12.[c-]1cccc2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3c3ccnn3c12.[c-]1cccc2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ncnn3c12.[c-]1cccc2c3ccccc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccccc6c5c4)cnn3c12
InChIInChI=1S/C39H22N3O.C34H19F3N3.C34H23N4.C33H21N4.C33H20N3.C32H19N4.C27H16N3.C26H15N4.6Ir.2Pt/c1-2-13-30-26(9-1)27-10-4-7-15-36(27)42-39(30)33(23-40-42)24-17-19-35-31(21-24)28-11-3-6-14-34(28)41(35)25-18-20-38-32(22-25)29-12-5-8-16-37(29)43-38;35-34(36,37)39-30-11-5-3-10-27(30)28-19-23(17-18-31(28)39)21-13-15-22(16-14-21)29-20-33-26-9-2-1-7-24(26)25-8-4-6-12-32(25)40(33)38-29;1-2-37-31-13-6-5-10-26(31)28-21-22(14-16-32(28)37)29-11-7-12-30(36-29)23-15-17-33-27(20-23)24-8-3-4-9-25(24)34-18-19-35-38(33)34;1-21-13-16-32-33(35-21)27-15-14-23(20-28(27)31-17-18-34-37(31)32)22-7-6-8-24(19-22)36-29-11-4-2-9-25(29)26-10-3-5-12-30(26)36;1-2-8-24(9-3-1)35-30-12-6-4-11-26(30)29-21-23(15-17-31(29)35)22-14-16-27-28(20-22)25-10-5-7-13-32(25)36-33(27)18-19-34-36;1-3-10-29-24(8-1)25-9-2-4-11-30(25)35(29)23-7-5-6-21(18-23)22-12-13-31-27(19-22)28-20-33-16-14-26(28)32-15-17-34-36(31)32;1-2-8-20-19(7-1)23-17-18(13-14-26(23)30-27(20)15-16-28-30)29-24-11-5-3-9-21(24)22-10-4-6-12-25(22)29;1-4-10-23-18(7-1)19-8-2-5-11-24(19)29(23)17-13-14-21-22(15-17)20-9-3-6-12-25(20)30-26(21)27-16-28-30;;;;;;;;/h1-14,16-23H;1-11,13-20H;3-16,18-21H,2H2,1H3;2-15,17-20H,1H3;1-12,14-21H;1-12,14-20H;1-13,15-17H;1-11,13-16H;;;;;;;;/q8*-1;;;;;;;;
InChIKeyCZPAMYOPKVPCSF-UHFFFAOYSA-N
XLogP63.93
TPSA242.54 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds15
Heavy Atoms298
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005263.73
LogP ≤ 563.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

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Frequently Asked Questions

What is the IUPAC name of CID 161209560?
The IUPAC name of CID 161209560 (CID 161209560) is not available.
What is the SMILES notation for CID 161209560?
The canonical SMILES for CID 161209560 is CCn1c2ccccc2c2cc(-c3cccc(-c4c[c-]c5c(c4)c4ccccc4c4ccnn54)n3)ccc21.Cc1c[c-]c2c(n1)c1ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc1c1ccnn21.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cc5c6ccccc6c6ccc[c-]c6n5n4)cc3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[Pt].[c-]1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc2c3cnccc3c3ccnn3c12.[c-]1cc(-n2c3ccccc3c3ccccc32)cc2c3ccccc3c3ccnn3c12.[c-]1cccc2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3c3ccnn3c12.[c-]1cccc2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ncnn3c12.[c-]1cccc2c3ccccc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccccc6c5c4)cnn3c12.
What is the InChIKey of CID 161209560?
The InChIKey is CZPAMYOPKVPCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N3O.C34H19F3N3.C34H23N4.C33H21N4.C33H20N3.C32H19N4.C27H16N3.C26H15N4.6Ir.2Pt/c1-2-13-30-26(9-1)27-10-4-7-15-36(27)42-39(30)33(23-40-42)24-17-19-35-31(21-24)28-11-3-6-14-34(28)41(35)25-18-20-38-32(22-25)29-12-5-8-16-37(29)43-38;35-34(36,37)39-30-11-5-3-10-27(30)28-19-23(17-18-31(28)39)21-13-15-22(16-14-21)29-20-33-26-9-2-1-7-24(26)25-8-4-6-12-32(25)40(33)38-29;1-2-37-31-13-6-5-10-26(31)28-21-22(14-16-32(28)37)29-11-7-12-30(36-29)23-15-17-33-27(20-23)24-8-3-4-9-25(24)34-18-19-35-38(33)34;1-21-13-16-32-33(35-21)27-15-14-23(20-28(27)31-17-18-34-37(31)32)22-7-6-8-24(19-22)36-29-11-4-2-9-25(29)26-10-3-5-12-30(26)36;1-2-8-24(9-3-1)35-30-12-6-4-11-26(30)29-21-23(15-17-31(29)35)22-14-16-27-28(20-22)25-10-5-7-13-32(25)36-33(27)18-19-34-36;1-3-10-29-24(8-1)25-9-2-4-11-30(25)35(29)23-7-5-6-21(18-23)22-12-13-31-27(19-22)28-20-33-16-14-26(28)32-15-17-34-36(31)32;1-2-8-20-19(7-1)23-17-18(13-14-26(23)30-27(20)15-16-28-30)29-24-11-5-3-9-21(24)22-10-4-6-12-25(22)29;1-4-10-23-18(7-1)19-8-2-5-11-24(19)29(23)17-13-14-21-22(15-17)20-9-3-6-12-25(20)30-26(21)27-16-28-30;;;;;;;;/h1-14,16-23H;1-11,13-20H;3-16,18-21H,2H2,1H3;2-15,17-20H,1H3;1-12,14-21H;1-12,14-20H;1-13,15-17H;1-11,13-16H;;;;;;;;/q8*-1;;;;;;;;.
What are the key properties of CID 161209560?
CID 161209560 has a molecular weight of 5263.73 g/mol, XLogP of 63.93, 15 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161209560 is sourced from PubChem (CID 161209560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).