CID 154600703

C49H27F3IrNO — CID 154600703

IUPAC—
SMILESFC(F)(F)Cc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir+3].[c-]1cc2oc3c4cccc5ccc6cccc(c3c2cc1-c1[c-]ccc2ccccc12)c6c54
InChIInChI=1S/C32H16O.C17H11F3N.Ir/c1-2-10-23-19(6-1)7-3-11-24(23)22-16-17-28-27(18-22)31-25-12-4-8-20-14-15-21-9-5-13-26(32(31)33-28)30(21)29(20)25;18-17(19,20)11-12-5-7-14(8-6-12)16-15-4-2-1-3-13(15)9-10-21-16;/h1-10,12-15,17-18H;1-7,9-10H,11H2;/q-2;-1;+3
InChIKeyMUKZFMNENLTAPU-UHFFFAOYSA-N
MW894.97 g/mol
LogP13.71
Rot. Bonds3

About CID 154600703

CID 154600703 (PubChem CID 154600703) has the molecular formula C49H27F3IrNO and a molecular weight of 894.97 g/mol.

Molecular Properties

Compound NameCID 154600703
PubChem CID154600703
Molecular FormulaC49H27F3IrNO
Molecular Weight894.97 g/mol
Exact Mass895.17
IUPAC Name—
SMILESFC(F)(F)Cc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir+3].[c-]1cc2oc3c4cccc5ccc6cccc(c3c2cc1-c1[c-]ccc2ccccc12)c6c54
InChIInChI=1S/C32H16O.C17H11F3N.Ir/c1-2-10-23-19(6-1)7-3-11-24(23)22-16-17-28-27(18-22)31-25-12-4-8-20-14-15-21-9-5-13-26(32(31)33-28)30(21)29(20)25;18-17(19,20)11-12-5-7-14(8-6-12)16-15-4-2-1-3-13(15)9-10-21-16;/h1-10,12-15,17-18H;1-7,9-10H,11H2;/q-2;-1;+3
InChIKeyMUKZFMNENLTAPU-UHFFFAOYSA-N
XLogP13.71
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.97
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 154600703?
The IUPAC name of CID 154600703 (CID 154600703) is not available.
What is the SMILES notation for CID 154600703?
The canonical SMILES for CID 154600703 is FC(F)(F)Cc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir+3].[c-]1cc2oc3c4cccc5ccc6cccc(c3c2cc1-c1[c-]ccc2ccccc12)c6c54.
What is the InChIKey of CID 154600703?
The InChIKey is MUKZFMNENLTAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16O.C17H11F3N.Ir/c1-2-10-23-19(6-1)7-3-11-24(23)22-16-17-28-27(18-22)31-25-12-4-8-20-14-15-21-9-5-13-26(32(31)33-28)30(21)29(20)25;18-17(19,20)11-12-5-7-14(8-6-12)16-15-4-2-1-3-13(15)9-10-21-16;/h1-10,12-15,17-18H;1-7,9-10H,11H2;/q-2;-1;+3.
What are the key properties of CID 154600703?
CID 154600703 has a molecular weight of 894.97 g/mol, XLogP of 13.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154600703 is sourced from PubChem (CID 154600703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).