CID 170658813

C80H87F3IrN2O4-2 — CID 170658813

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.[2H]c1cc2c3c(cc4cc(CC(C)(C)C)ccc42)Oc2c([c-]c4cc(C)ccc4c2CC(C)(C)C)-c3n1.[2H]c1cc2c3c(cc4cc(CC(C)(C)C)ccc42)Oc2c([c-]c4ccccc4c2CC(C)(C)C)-c3n1.[Ir]
InChIInChI=1S/C34H34NO.C33H32NO.C13H21F3O2.Ir/c1-20-8-10-25-22(14-20)16-27-31-30-26(12-13-35-31)24-11-9-21(18-33(2,3)4)15-23(24)17-29(30)36-32(27)28(25)19-34(5,6)7;1-32(2,3)18-20-11-12-24-22(15-20)17-28-29-25(24)13-14-34-30(29)26-16-21-9-7-8-10-23(21)27(31(26)35-28)19-33(4,5)6;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;;
InChIKeyJQUDFFDKDNWDKO-FLYHWCQKSA-N
MW1391.81 g/mol
LogP23.30
Rot. Bonds11

About CID 170658813

CID 170658813 (PubChem CID 170658813) has the molecular formula C80H87F3IrN2O4-2 and a molecular weight of 1391.81 g/mol.

Molecular Properties

Compound NameCID 170658813
PubChem CID170658813
Molecular FormulaC80H87F3IrN2O4-2
Molecular Weight1391.81 g/mol
Exact Mass1391.64
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.[2H]c1cc2c3c(cc4cc(CC(C)(C)C)ccc42)Oc2c([c-]c4cc(C)ccc4c2CC(C)(C)C)-c3n1.[2H]c1cc2c3c(cc4cc(CC(C)(C)C)ccc42)Oc2c([c-]c4ccccc4c2CC(C)(C)C)-c3n1.[Ir]
InChIInChI=1S/C34H34NO.C33H32NO.C13H21F3O2.Ir/c1-20-8-10-25-22(14-20)16-27-31-30-26(12-13-35-31)24-11-9-21(18-33(2,3)4)15-23(24)17-29(30)36-32(27)28(25)19-34(5,6)7;1-32(2,3)18-20-11-12-24-22(15-20)17-28-29-25(24)13-14-34-30(29)26-16-21-9-7-8-10-23(21)27(31(26)35-28)19-33(4,5)6;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;;
InChIKeyJQUDFFDKDNWDKO-FLYHWCQKSA-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 ≤ 5001391.81
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 170658813?
The IUPAC name of CID 170658813 (CID 170658813) is not available.
What is the SMILES notation for CID 170658813?
The canonical SMILES for CID 170658813 is CCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.[2H]c1cc2c3c(cc4cc(CC(C)(C)C)ccc42)Oc2c([c-]c4cc(C)ccc4c2CC(C)(C)C)-c3n1.[2H]c1cc2c3c(cc4cc(CC(C)(C)C)ccc42)Oc2c([c-]c4ccccc4c2CC(C)(C)C)-c3n1.[Ir].
What is the InChIKey of CID 170658813?
The InChIKey is JQUDFFDKDNWDKO-FLYHWCQKSA-N. The full InChI is InChI=1S/C34H34NO.C33H32NO.C13H21F3O2.Ir/c1-20-8-10-25-22(14-20)16-27-31-30-26(12-13-35-31)24-11-9-21(18-33(2,3)4)15-23(24)17-29(30)36-32(27)28(25)19-34(5,6)7;1-32(2,3)18-20-11-12-24-22(15-20)17-28-29-25(24)13-14-34-30(29)26-16-21-9-7-8-10-23(21)27(31(26)35-28)19-33(4,5)6;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;;.
What are the key properties of CID 170658813?
CID 170658813 has a molecular weight of 1391.81 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 170658813 is sourced from PubChem (CID 170658813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).