CID 158094398

C239H177F6Ir8N18O10-13 — CID 158094398

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.Cc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.Cc1cnc2c3[c-]cccc3c3ccccc3c2n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)cc(-c2ccccc2)cc1-c1nccc2ccccc12.[c-]1c(-c2ccccn2)cccc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C26H17N2.C20H13N2.2C19H14NO2.C19H12N.3C18H13FN.C17H11N2.2C15H10N.C11H8N.C9H5F3N3.3C5H8O2.8Ir/c1-2-8-19(9-3-1)21-16-22(25-12-6-7-14-27-25)18-23(17-21)26-24-11-5-4-10-20(24)13-15-28-26;1-2-9-18-15(6-1)11-13-22-20(18)17-8-5-7-16(14-17)19-10-3-4-12-21-19;2*1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)20-18(12-16)19(21)22;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-11-10-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17(16)19-11;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*1-4(6)3-5(2)7;;;;;;;;/h1-17H;1-13H;2*2-5,7-12H,1H3,(H,21,22);1-8,10-13H;3*3-5,7-10H,1-2H3;2-7,9-10H,1H3;1-8,10-11H;1-7,9-11H;1-6,8-9H;1-5H;3*3,6H,1-2H3;;;;;;;;/q13*-1;;;;;;;;;;;
InChIKeyMZXHMYUENOVZCQ-UHFFFAOYSA-N
MW5112.89 g/mol
LogP57.14
Rot. Bonds19

About CID 158094398

CID 158094398 (PubChem CID 158094398) has the molecular formula C239H177F6Ir8N18O10-13 and a molecular weight of 5112.89 g/mol.

Molecular Properties

Compound NameCID 158094398
PubChem CID158094398
Molecular FormulaC239H177F6Ir8N18O10-13
Molecular Weight5112.89 g/mol
Exact Mass5116.09
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.Cc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.Cc1cnc2c3[c-]cccc3c3ccccc3c2n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)cc(-c2ccccc2)cc1-c1nccc2ccccc12.[c-]1c(-c2ccccn2)cccc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C26H17N2.C20H13N2.2C19H14NO2.C19H12N.3C18H13FN.C17H11N2.2C15H10N.C11H8N.C9H5F3N3.3C5H8O2.8Ir/c1-2-8-19(9-3-1)21-16-22(25-12-6-7-14-27-25)18-23(17-21)26-24-11-5-4-10-20(24)13-15-28-26;1-2-9-18-15(6-1)11-13-22-20(18)17-8-5-7-16(14-17)19-10-3-4-12-21-19;2*1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)20-18(12-16)19(21)22;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-11-10-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17(16)19-11;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*1-4(6)3-5(2)7;;;;;;;;/h1-17H;1-13H;2*2-5,7-12H,1H3,(H,21,22);1-8,10-13H;3*3-5,7-10H,1-2H3;2-7,9-10H,1H3;1-8,10-11H;1-7,9-11H;1-6,8-9H;1-5H;3*3,6H,1-2H3;;;;;;;;/q13*-1;;;;;;;;;;;
InChIKeyMZXHMYUENOVZCQ-UHFFFAOYSA-N
XLogP57.14
TPSA419.73 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms281
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005112.89
LogP ≤ 557.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

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Frequently Asked Questions

What is the IUPAC name of CID 158094398?
The IUPAC name of CID 158094398 (CID 158094398) is not available.
What is the SMILES notation for CID 158094398?
The canonical SMILES for CID 158094398 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.Cc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.Cc1cnc2c3[c-]cccc3c3ccccc3c2n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)cc(-c2ccccc2)cc1-c1nccc2ccccc12.[c-]1c(-c2ccccn2)cccc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 158094398?
The InChIKey is MZXHMYUENOVZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N2.C20H13N2.2C19H14NO2.C19H12N.3C18H13FN.C17H11N2.2C15H10N.C11H8N.C9H5F3N3.3C5H8O2.8Ir/c1-2-8-19(9-3-1)21-16-22(25-12-6-7-14-27-25)18-23(17-21)26-24-11-5-4-10-20(24)13-15-28-26;1-2-9-18-15(6-1)11-13-22-20(18)17-8-5-7-16(14-17)19-10-3-4-12-21-19;2*1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)20-18(12-16)19(21)22;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-11-10-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17(16)19-11;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*1-4(6)3-5(2)7;;;;;;;;/h1-17H;1-13H;2*2-5,7-12H,1H3,(H,21,22);1-8,10-13H;3*3-5,7-10H,1-2H3;2-7,9-10H,1H3;1-8,10-11H;1-7,9-11H;1-6,8-9H;1-5H;3*3,6H,1-2H3;;;;;;;;/q13*-1;;;;;;;;;;;.
What are the key properties of CID 158094398?
CID 158094398 has a molecular weight of 5112.89 g/mol, XLogP of 57.14, 19 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158094398 is sourced from PubChem (CID 158094398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).