CID 158580250

C168H121F14Ir10N12O9-11 — CID 158580250

IUPAC—
SMILESCC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2cc(N(c3ccccc3)c3ccccc3)ccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.OCc1ccnc(-c2[c-]cc(F)cc2)c1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C23H15F2N2.C17H12N.C16H8F2N.C15H10N.C12H8F2NO.C12H9FNO.2C11H6F2N.3C11H7FN.C8H10O3.2C5H8O2.10Ir/c24-17-11-12-21(22(25)15-17)23-16-20(13-14-26-23)27(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;13-9-1-2-10(11(14)6-9)12-5-8(7-16)3-4-15-12;13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-5(9)8-6(10)3-2-4-7(8)11;2*1-4(6)3-5(2)7;;;;;;;;;;/h1-11,13-16H;1-9,11-13H;1-4,6-9H;1-7,9-11H;1,3-6,16H,7H2;1,3-7,15H,8H2;2*1-4,6-7H;3*1-4,6-8H;10H,2-4H2,1H3;2*3,6H,1-2H3;;;;;;;;;;/q11*-1;;;;;;;;;;;;;
InChIKeyNDLVPWLGGIGHSC-UHFFFAOYSA-N
MW4640.03 g/mol
LogP39.78
Rot. Bonds19

About CID 158580250

CID 158580250 (PubChem CID 158580250) has the molecular formula C168H121F14Ir10N12O9-11 and a molecular weight of 4640.03 g/mol.

Molecular Properties

Compound NameCID 158580250
PubChem CID158580250
Molecular FormulaC168H121F14Ir10N12O9-11
Molecular Weight4640.03 g/mol
Exact Mass4645.55
IUPAC Name—
SMILESCC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2cc(N(c3ccccc3)c3ccccc3)ccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.OCc1ccnc(-c2[c-]cc(F)cc2)c1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C23H15F2N2.C17H12N.C16H8F2N.C15H10N.C12H8F2NO.C12H9FNO.2C11H6F2N.3C11H7FN.C8H10O3.2C5H8O2.10Ir/c24-17-11-12-21(22(25)15-17)23-16-20(13-14-26-23)27(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;13-9-1-2-10(11(14)6-9)12-5-8(7-16)3-4-15-12;13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-5(9)8-6(10)3-2-4-7(8)11;2*1-4(6)3-5(2)7;;;;;;;;;;/h1-11,13-16H;1-9,11-13H;1-4,6-9H;1-7,9-11H;1,3-6,16H,7H2;1,3-7,15H,8H2;2*1-4,6-7H;3*1-4,6-8H;10H,2-4H2,1H3;2*3,6H,1-2H3;;;;;;;;;;/q11*-1;;;;;;;;;;;;;
InChIKeyNDLVPWLGGIGHSC-UHFFFAOYSA-N
XLogP39.78
TPSA314.46 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004640.03
LogP ≤ 539.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158580250?
The IUPAC name of CID 158580250 (CID 158580250) is not available.
What is the SMILES notation for CID 158580250?
The canonical SMILES for CID 158580250 is CC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2cc(N(c3ccccc3)c3ccccc3)ccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.OCc1ccnc(-c2[c-]cc(F)cc2)c1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 158580250?
The InChIKey is NDLVPWLGGIGHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N2.C17H12N.C16H8F2N.C15H10N.C12H8F2NO.C12H9FNO.2C11H6F2N.3C11H7FN.C8H10O3.2C5H8O2.10Ir/c24-17-11-12-21(22(25)15-17)23-16-20(13-14-26-23)27(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;13-9-1-2-10(11(14)6-9)12-5-8(7-16)3-4-15-12;13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-5(9)8-6(10)3-2-4-7(8)11;2*1-4(6)3-5(2)7;;;;;;;;;;/h1-11,13-16H;1-9,11-13H;1-4,6-9H;1-7,9-11H;1,3-6,16H,7H2;1,3-7,15H,8H2;2*1-4,6-7H;3*1-4,6-8H;10H,2-4H2,1H3;2*3,6H,1-2H3;;;;;;;;;;/q11*-1;;;;;;;;;;;;;.
What are the key properties of CID 158580250?
CID 158580250 has a molecular weight of 4640.03 g/mol, XLogP of 39.78, 19 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158580250 is sourced from PubChem (CID 158580250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).