CID 172534835

C47H42FIrN3O-2 — CID 172534835

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(F)cc2)c1.CC1(C)CCC(C)(C)c2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)ncc21.[Ir]
InChIInChI=1S/C32H27N2O.C15H15FN.Ir/c1-31(2)14-15-32(3,4)29-26(31)18-33-30(34-29)23-11-7-10-22-25-16-20-13-12-19-8-5-6-9-21(19)24(20)17-27(25)35-28(22)23;1-15(2,3)12-8-9-17-14(10-12)11-4-6-13(16)7-5-11;/h5-10,12-13,16-18H,14-15H2,1-4H3;4,6-10H,1-3H3;/q2*-1;
InChIKeyJFULSOHQCQOZRR-UHFFFAOYSA-N
MW876.09 g/mol
LogP12.48
Rot. Bonds2

About CID 172534835

CID 172534835 (PubChem CID 172534835) has the molecular formula C47H42FIrN3O-2 and a molecular weight of 876.09 g/mol.

Molecular Properties

Compound NameCID 172534835
PubChem CID172534835
Molecular FormulaC47H42FIrN3O-2
Molecular Weight876.09 g/mol
Exact Mass876.30
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(F)cc2)c1.CC1(C)CCC(C)(C)c2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)ncc21.[Ir]
InChIInChI=1S/C32H27N2O.C15H15FN.Ir/c1-31(2)14-15-32(3,4)29-26(31)18-33-30(34-29)23-11-7-10-22-25-16-20-13-12-19-8-5-6-9-21(19)24(20)17-27(25)35-28(22)23;1-15(2,3)12-8-9-17-14(10-12)11-4-6-13(16)7-5-11;/h5-10,12-13,16-18H,14-15H2,1-4H3;4,6-10H,1-3H3;/q2*-1;
InChIKeyJFULSOHQCQOZRR-UHFFFAOYSA-N
XLogP12.48
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.09
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

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CID 171461706
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CID 176865627
CID 176865627
CID 176583782
CID 176583782
CID 176583832
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CID 172534888
CID 172534888
4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 176583706
CID 172534883
CID 172534883

Frequently Asked Questions

What is the IUPAC name of CID 172534835?
The IUPAC name of CID 172534835 (CID 172534835) is not available.
What is the SMILES notation for CID 172534835?
The canonical SMILES for CID 172534835 is CC(C)(C)c1ccnc(-c2[c-]cc(F)cc2)c1.CC1(C)CCC(C)(C)c2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)ncc21.[Ir].
What is the InChIKey of CID 172534835?
The InChIKey is JFULSOHQCQOZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N2O.C15H15FN.Ir/c1-31(2)14-15-32(3,4)29-26(31)18-33-30(34-29)23-11-7-10-22-25-16-20-13-12-19-8-5-6-9-21(19)24(20)17-27(25)35-28(22)23;1-15(2,3)12-8-9-17-14(10-12)11-4-6-13(16)7-5-11;/h5-10,12-13,16-18H,14-15H2,1-4H3;4,6-10H,1-3H3;/q2*-1;.
What are the key properties of CID 172534835?
CID 172534835 has a molecular weight of 876.09 g/mol, XLogP of 12.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172534835 is sourced from PubChem (CID 172534835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).