CID 159059281

C118H97F8Ir3N8O2-3 — CID 159059281

IUPAC—
SMILESCC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2ncc(-c3ccccc3)c3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CN(C)c1cc[c-]c(-c2ccccn2)c1.Cc1cc2c(c(C(F)(F)F)c1)C[n+]1ccccc1-2.Cc1cc[c-]c(-c2cc(C)ccn2)c1.FC(F)(F)c1cccc2[n+]1Cc1ccccc1-2.[Ir].[Ir].[Ir]
InChIInChI=1S/C24H17FN.C18H13FN.C18H14N.C14H11F3N.C13H9F3N.C13H13N2.C13H12N.C5H8O2.3Ir/c1-24(2)19-12-6-10-16-18(15-8-4-3-5-9-15)14-26-23(21(16)19)17-11-7-13-20(25)22(17)24;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-9-6-10-11(12(7-9)14(15,16)17)8-18-5-3-2-4-13(10)18;14-13(15,16)12-7-3-6-11-10-5-2-1-4-9(10)8-17(11)12;1-15(2)12-7-5-6-11(10-12)13-8-3-4-9-14-13;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-4(6)3-5(2)7;;;/h3-10,12-14H,1-2H3;3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;2-7H,8H2,1H3;1-7H,8H2;3-5,7-10H,1-2H3;3-4,6-9H,1-2H3;3,6H,1-2H3;;;/q3*-1;2*+1;2*-1;;;;
InChIKeyDOZXQJQWPCPFEC-UHFFFAOYSA-N
MW2387.76 g/mol
LogP28.13
Rot. Bonds5

About CID 159059281

CID 159059281 (PubChem CID 159059281) has the molecular formula C118H97F8Ir3N8O2-3 and a molecular weight of 2387.76 g/mol.

Molecular Properties

Compound NameCID 159059281
PubChem CID159059281
Molecular FormulaC118H97F8Ir3N8O2-3
Molecular Weight2387.76 g/mol
Exact Mass2388.65
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2ncc(-c3ccccc3)c3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CN(C)c1cc[c-]c(-c2ccccn2)c1.Cc1cc2c(c(C(F)(F)F)c1)C[n+]1ccccc1-2.Cc1cc[c-]c(-c2cc(C)ccn2)c1.FC(F)(F)c1cccc2[n+]1Cc1ccccc1-2.[Ir].[Ir].[Ir]
InChIInChI=1S/C24H17FN.C18H13FN.C18H14N.C14H11F3N.C13H9F3N.C13H13N2.C13H12N.C5H8O2.3Ir/c1-24(2)19-12-6-10-16-18(15-8-4-3-5-9-15)14-26-23(21(16)19)17-11-7-13-20(25)22(17)24;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-9-6-10-11(12(7-9)14(15,16)17)8-18-5-3-2-4-13(10)18;14-13(15,16)12-7-3-6-11-10-5-2-1-4-9(10)8-17(11)12;1-15(2)12-7-5-6-11(10-12)13-8-3-4-9-14-13;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-4(6)3-5(2)7;;;/h3-10,12-14H,1-2H3;3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;2-7H,8H2,1H3;1-7H,8H2;3-5,7-10H,1-2H3;3-4,6-9H,1-2H3;3,6H,1-2H3;;;/q3*-1;2*+1;2*-1;;;;
InChIKeyDOZXQJQWPCPFEC-UHFFFAOYSA-N
XLogP28.13
TPSA112.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms139
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002387.76
LogP ≤ 528.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159059281?
The IUPAC name of CID 159059281 (CID 159059281) is not available.
What is the SMILES notation for CID 159059281?
The canonical SMILES for CID 159059281 is CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2ncc(-c3ccccc3)c3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CN(C)c1cc[c-]c(-c2ccccn2)c1.Cc1cc2c(c(C(F)(F)F)c1)C[n+]1ccccc1-2.Cc1cc[c-]c(-c2cc(C)ccn2)c1.FC(F)(F)c1cccc2[n+]1Cc1ccccc1-2.[Ir].[Ir].[Ir].
What is the InChIKey of CID 159059281?
The InChIKey is DOZXQJQWPCPFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN.C18H13FN.C18H14N.C14H11F3N.C13H9F3N.C13H13N2.C13H12N.C5H8O2.3Ir/c1-24(2)19-12-6-10-16-18(15-8-4-3-5-9-15)14-26-23(21(16)19)17-11-7-13-20(25)22(17)24;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-9-6-10-11(12(7-9)14(15,16)17)8-18-5-3-2-4-13(10)18;14-13(15,16)12-7-3-6-11-10-5-2-1-4-9(10)8-17(11)12;1-15(2)12-7-5-6-11(10-12)13-8-3-4-9-14-13;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-4(6)3-5(2)7;;;/h3-10,12-14H,1-2H3;3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;2-7H,8H2,1H3;1-7H,8H2;3-5,7-10H,1-2H3;3-4,6-9H,1-2H3;3,6H,1-2H3;;;/q3*-1;2*+1;2*-1;;;;.
What are the key properties of CID 159059281?
CID 159059281 has a molecular weight of 2387.76 g/mol, XLogP of 28.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159059281 is sourced from PubChem (CID 159059281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).