CID 170659093

C80H87F3IrN2O4-2 — CID 170659093

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Oc2c([c-]c4ccccc4c2CC(C)(C)C)-c3n1.[2H]c1nc2c3c(cc4c(CC(C)(C)C)cccc4c3c1[2H])Oc1c-2[c-]c2cc(C)ccc2c1CC(C)(C)C.[Ir]
InChIInChI=1S/C34H34NO.C33H32NO.C13H21F3O2.Ir/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7;1-32(2,3)18-21-11-9-13-23-24-14-15-34-30-26-16-20-10-7-8-12-22(20)27(19-33(4,5)6)31(26)35-28(29(24)30)17-25(21)23;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h8-15,17H,18-19H2,1-7H3;7-15,17H,18-19H2,1-6H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i13D,14D;15D;;
InChIKeyVDHJYXPFXSBCAU-WWRIIXIVSA-N
MW1392.82 g/mol
LogP23.30
Rot. Bonds11

About CID 170659093

CID 170659093 (PubChem CID 170659093) has the molecular formula C80H87F3IrN2O4-2 and a molecular weight of 1392.82 g/mol.

Molecular Properties

Compound NameCID 170659093
PubChem CID170659093
Molecular FormulaC80H87F3IrN2O4-2
Molecular Weight1392.82 g/mol
Exact Mass1392.64
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Oc2c([c-]c4ccccc4c2CC(C)(C)C)-c3n1.[2H]c1nc2c3c(cc4c(CC(C)(C)C)cccc4c3c1[2H])Oc1c-2[c-]c2cc(C)ccc2c1CC(C)(C)C.[Ir]
InChIInChI=1S/C34H34NO.C33H32NO.C13H21F3O2.Ir/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7;1-32(2,3)18-21-11-9-13-23-24-14-15-34-30-26-16-20-10-7-8-12-22(20)27(19-33(4,5)6)31(26)35-28(29(24)30)17-25(21)23;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h8-15,17H,18-19H2,1-7H3;7-15,17H,18-19H2,1-6H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i13D,14D;15D;;
InChIKeyVDHJYXPFXSBCAU-WWRIIXIVSA-N
XLogP23.30
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001392.82
LogP ≤ 523.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170659093?
The IUPAC name of CID 170659093 (CID 170659093) is not available.
What is the SMILES notation for CID 170659093?
The canonical SMILES for CID 170659093 is CCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Oc2c([c-]c4ccccc4c2CC(C)(C)C)-c3n1.[2H]c1nc2c3c(cc4c(CC(C)(C)C)cccc4c3c1[2H])Oc1c-2[c-]c2cc(C)ccc2c1CC(C)(C)C.[Ir].
What is the InChIKey of CID 170659093?
The InChIKey is VDHJYXPFXSBCAU-WWRIIXIVSA-N. The full InChI is InChI=1S/C34H34NO.C33H32NO.C13H21F3O2.Ir/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7;1-32(2,3)18-21-11-9-13-23-24-14-15-34-30-26-16-20-10-7-8-12-22(20)27(19-33(4,5)6)31(26)35-28(29(24)30)17-25(21)23;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h8-15,17H,18-19H2,1-7H3;7-15,17H,18-19H2,1-6H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i13D,14D;15D;;.
What are the key properties of CID 170659093?
CID 170659093 has a molecular weight of 1392.82 g/mol, XLogP of 23.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170659093 is sourced from PubChem (CID 170659093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).