CID 158162578

C198H177F5Ir4N8O8-4 — CID 158162578

IUPAC—
SMILES[CH2-][n+]1ccc(-c2ccccc2)cc1-c1[c-]cccc1.[CH2-][n+]1ccc(C(C)(C)C)cc1-c1[c-]cccc1.[CH2-][n+]1ccc2c(ccc3ccccc32)c1-c1[c-]cc(-c2ccccc2)c(-c2ccccc2)c1.[CH2-][n+]1ccc2c(ccc3ccccc32)c1-c1[c-]cc2cc(C(C)(C)C)ccc2c1.[CH2-][n+]1ccc2c(ccc3ccccc32)c1-c1[c-]cc2ccccc2c1.[CH2-][n+]1ccc2c(ccc3ccccc32)c1-c1[c-]ccc2ccccc12.[CH2-][n+]1ccccc1-c1[c-]ccc(-c2ccc(F)cc2F)c1.[CH2-][n+]1ccccc1-c1[c-]cccc1.[H]/[O+]=C(/C=C(C)O)C(F)(F)F.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C32H22N.C28H24N.2C24H16N.C18H12F2N.C18H14N.C16H18N.C12H10N.C11H20O2.C5H5F3O2.2C5H8O2.4Ir/c1-33-21-20-29-27-15-9-8-14-25(27)16-19-30(29)32(33)26-17-18-28(23-10-4-2-5-11-23)31(22-26)24-12-6-3-7-13-24;1-28(2,3)23-13-11-20-17-22(10-9-21(20)18-23)27-26-14-12-19-7-5-6-8-24(19)25(26)15-16-29(27)4;1-25-16-15-21-19-10-4-3-8-18(19)13-14-23(21)24(25)22-12-6-9-17-7-2-5-11-20(17)22;1-25-15-14-22-21-9-5-4-7-18(21)12-13-23(22)24(25)20-11-10-17-6-2-3-8-19(17)16-20;1-21-10-3-2-7-18(21)14-6-4-5-13(11-14)16-9-8-15(19)12-17(16)20;1-19-13-12-17(15-8-4-2-5-9-15)14-18(19)16-10-6-3-7-11-16;1-16(2,3)14-10-11-17(4)15(12-14)13-8-6-5-7-9-13;1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-10(2,3)8(12)7-9(13)11(4,5)6;1-3(9)2-4(10)5(6,7)8;2*1-4(6)3-5(2)7;;;;/h2-16,18-22H,1H2;5-9,11-18H,4H2,1-3H3;2-11,13-16H,1H2;2-10,12-16H,1H2;2-5,7-12H,1H2;2-10,12-14H,1H2;5-8,10-12H,4H2,1-3H3;2-7,9-10H,1H2;7,12H,1-6H3;2,9H,1H3;2*3,6H,1-2H3;;;;/q8*-1;;;;;;;;/p+4
InChIKeyUOBIUTCFCCWQHR-UHFFFAOYSA-R
MW3660.50 g/mol
LogP45.51
Rot. Bonds16

About CID 158162578

CID 158162578 (PubChem CID 158162578) has the molecular formula C198H177F5Ir4N8O8-4 and a molecular weight of 3660.50 g/mol.

Molecular Properties

Compound NameCID 158162578
PubChem CID158162578
Molecular FormulaC198H177F5Ir4N8O8-4
Molecular Weight3660.50 g/mol
Exact Mass3661.21
IUPAC Name—
SMILES[CH2-][n+]1ccc(-c2ccccc2)cc1-c1[c-]cccc1.[CH2-][n+]1ccc(C(C)(C)C)cc1-c1[c-]cccc1.[CH2-][n+]1ccc2c(ccc3ccccc32)c1-c1[c-]cc(-c2ccccc2)c(-c2ccccc2)c1.[CH2-][n+]1ccc2c(ccc3ccccc32)c1-c1[c-]cc2cc(C(C)(C)C)ccc2c1.[CH2-][n+]1ccc2c(ccc3ccccc32)c1-c1[c-]cc2ccccc2c1.[CH2-][n+]1ccc2c(ccc3ccccc32)c1-c1[c-]ccc2ccccc12.[CH2-][n+]1ccccc1-c1[c-]ccc(-c2ccc(F)cc2F)c1.[CH2-][n+]1ccccc1-c1[c-]cccc1.[H]/[O+]=C(/C=C(C)O)C(F)(F)F.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C32H22N.C28H24N.2C24H16N.C18H12F2N.C18H14N.C16H18N.C12H10N.C11H20O2.C5H5F3O2.2C5H8O2.4Ir/c1-33-21-20-29-27-15-9-8-14-25(27)16-19-30(29)32(33)26-17-18-28(23-10-4-2-5-11-23)31(22-26)24-12-6-3-7-13-24;1-28(2,3)23-13-11-20-17-22(10-9-21(20)18-23)27-26-14-12-19-7-5-6-8-24(19)25(26)15-16-29(27)4;1-25-16-15-21-19-10-4-3-8-18(19)13-14-23(21)24(25)22-12-6-9-17-7-2-5-11-20(17)22;1-25-15-14-22-21-9-5-4-7-18(21)12-13-23(22)24(25)20-11-10-17-6-2-3-8-19(17)16-20;1-21-10-3-2-7-18(21)14-6-4-5-13(11-14)16-9-8-15(19)12-17(16)20;1-19-13-12-17(15-8-4-2-5-9-15)14-18(19)16-10-6-3-7-11-16;1-16(2,3)14-10-11-17(4)15(12-14)13-8-6-5-7-9-13;1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-10(2,3)8(12)7-9(13)11(4,5)6;1-3(9)2-4(10)5(6,7)8;2*1-4(6)3-5(2)7;;;;/h2-16,18-22H,1H2;5-9,11-18H,4H2,1-3H3;2-11,13-16H,1H2;2-10,12-16H,1H2;2-5,7-12H,1H2;2-10,12-14H,1H2;5-8,10-12H,4H2,1-3H3;2-7,9-10H,1H2;7,12H,1-6H3;2,9H,1H3;2*3,6H,1-2H3;;;;/q8*-1;;;;;;;;/p+4
InChIKeyUOBIUTCFCCWQHR-UHFFFAOYSA-R
XLogP45.51
TPSA197.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms223
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003660.50
LogP ≤ 545.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 158162578?
The IUPAC name of CID 158162578 (CID 158162578) is not available.
What is the SMILES notation for CID 158162578?
The canonical SMILES for CID 158162578 is [CH2-][n+]1ccc(-c2ccccc2)cc1-c1[c-]cccc1.[CH2-][n+]1ccc(C(C)(C)C)cc1-c1[c-]cccc1.[CH2-][n+]1ccc2c(ccc3ccccc32)c1-c1[c-]cc(-c2ccccc2)c(-c2ccccc2)c1.[CH2-][n+]1ccc2c(ccc3ccccc32)c1-c1[c-]cc2cc(C(C)(C)C)ccc2c1.[CH2-][n+]1ccc2c(ccc3ccccc32)c1-c1[c-]cc2ccccc2c1.[CH2-][n+]1ccc2c(ccc3ccccc32)c1-c1[c-]ccc2ccccc12.[CH2-][n+]1ccccc1-c1[c-]ccc(-c2ccc(F)cc2F)c1.[CH2-][n+]1ccccc1-c1[c-]cccc1.[H]/[O+]=C(/C=C(C)O)C(F)(F)F.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 158162578?
The InChIKey is UOBIUTCFCCWQHR-UHFFFAOYSA-R. The full InChI is InChI=1S/C32H22N.C28H24N.2C24H16N.C18H12F2N.C18H14N.C16H18N.C12H10N.C11H20O2.C5H5F3O2.2C5H8O2.4Ir/c1-33-21-20-29-27-15-9-8-14-25(27)16-19-30(29)32(33)26-17-18-28(23-10-4-2-5-11-23)31(22-26)24-12-6-3-7-13-24;1-28(2,3)23-13-11-20-17-22(10-9-21(20)18-23)27-26-14-12-19-7-5-6-8-24(19)25(26)15-16-29(27)4;1-25-16-15-21-19-10-4-3-8-18(19)13-14-23(21)24(25)22-12-6-9-17-7-2-5-11-20(17)22;1-25-15-14-22-21-9-5-4-7-18(21)12-13-23(22)24(25)20-11-10-17-6-2-3-8-19(17)16-20;1-21-10-3-2-7-18(21)14-6-4-5-13(11-14)16-9-8-15(19)12-17(16)20;1-19-13-12-17(15-8-4-2-5-9-15)14-18(19)16-10-6-3-7-11-16;1-16(2,3)14-10-11-17(4)15(12-14)13-8-6-5-7-9-13;1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-10(2,3)8(12)7-9(13)11(4,5)6;1-3(9)2-4(10)5(6,7)8;2*1-4(6)3-5(2)7;;;;/h2-16,18-22H,1H2;5-9,11-18H,4H2,1-3H3;2-11,13-16H,1H2;2-10,12-16H,1H2;2-5,7-12H,1H2;2-10,12-14H,1H2;5-8,10-12H,4H2,1-3H3;2-7,9-10H,1H2;7,12H,1-6H3;2,9H,1H3;2*3,6H,1-2H3;;;;/q8*-1;;;;;;;;/p+4.
What are the key properties of CID 158162578?
CID 158162578 has a molecular weight of 3660.50 g/mol, XLogP of 45.51, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158162578 is sourced from PubChem (CID 158162578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).