CID 166496659

C41H49F3IrNO3- — CID 166496659

IUPAC—
SMILESCC(C)Cc1cc2c3c(nccc3c1)-c1[c-]c3ccccc3c(CC(C)C)c1O2.CCC(CC(F)(F)F)C(=O)/C(C)=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C27H26NO.C14H23F3O2.Ir/c1-16(2)11-18-13-20-9-10-28-26-23-15-19-7-5-6-8-21(19)22(12-17(3)4)27(23)29-24(14-18)25(20)26;1-5-10(6-2)12(18)9(4)13(19)11(7-3)8-14(15,16)17;/h5-10,13-14,16-17H,11-12H2,1-4H3;10-11,18H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyPUBFWTCYQFCCKW-DZTQYQPZSA-N
MW853.06 g/mol
LogP12.16
Rot. Bonds11

About CID 166496659

CID 166496659 (PubChem CID 166496659) has the molecular formula C41H49F3IrNO3- and a molecular weight of 853.06 g/mol.

Molecular Properties

Compound NameCID 166496659
PubChem CID166496659
Molecular FormulaC41H49F3IrNO3-
Molecular Weight853.06 g/mol
Exact Mass853.33
IUPAC Name—
SMILESCC(C)Cc1cc2c3c(nccc3c1)-c1[c-]c3ccccc3c(CC(C)C)c1O2.CCC(CC(F)(F)F)C(=O)/C(C)=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C27H26NO.C14H23F3O2.Ir/c1-16(2)11-18-13-20-9-10-28-26-23-15-19-7-5-6-8-21(19)22(12-17(3)4)27(23)29-24(14-18)25(20)26;1-5-10(6-2)12(18)9(4)13(19)11(7-3)8-14(15,16)17;/h5-10,13-14,16-17H,11-12H2,1-4H3;10-11,18H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyPUBFWTCYQFCCKW-DZTQYQPZSA-N
XLogP12.16
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.06
LogP ≤ 512.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 166496659?
The IUPAC name of CID 166496659 (CID 166496659) is not available.
What is the SMILES notation for CID 166496659?
The canonical SMILES for CID 166496659 is CC(C)Cc1cc2c3c(nccc3c1)-c1[c-]c3ccccc3c(CC(C)C)c1O2.CCC(CC(F)(F)F)C(=O)/C(C)=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 166496659?
The InChIKey is PUBFWTCYQFCCKW-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H26NO.C14H23F3O2.Ir/c1-16(2)11-18-13-20-9-10-28-26-23-15-19-7-5-6-8-21(19)22(12-17(3)4)27(23)29-24(14-18)25(20)26;1-5-10(6-2)12(18)9(4)13(19)11(7-3)8-14(15,16)17;/h5-10,13-14,16-17H,11-12H2,1-4H3;10-11,18H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 166496659?
CID 166496659 has a molecular weight of 853.06 g/mol, XLogP of 12.16, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166496659 is sourced from PubChem (CID 166496659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).