CID 177102473

C52H43FIrN2O-2 — CID 177102473

IUPAC—
SMILESFc1c[c-]c(-c2ccccn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc2c(c1)C(C)(C)CCCC2(C)C.[Ir]
InChIInChI=1S/C41H36NO.C11H7FN.Ir/c1-25-24-42-37(22-32(25)28-16-17-35-36(21-28)41(4,5)19-9-18-40(35,2)3)31-13-8-12-30-34-20-27-15-14-26-10-6-7-11-29(26)33(27)23-38(34)43-39(30)31;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;/h6-8,10-12,14-17,20-24H,9,18-19H2,1-5H3;1-4,6-8H;/q2*-1;/i1D3;;
InChIKeyQZEVKMCJQFVDIN-GXXYEPOPSA-N
MW926.16 g/mol
LogP14.15
Rot. Bonds4

About CID 177102473

CID 177102473 (PubChem CID 177102473) has the molecular formula C52H43FIrN2O-2 and a molecular weight of 926.16 g/mol.

Molecular Properties

Compound NameCID 177102473
PubChem CID177102473
Molecular FormulaC52H43FIrN2O-2
Molecular Weight926.16 g/mol
Exact Mass926.32
IUPAC Name—
SMILESFc1c[c-]c(-c2ccccn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc2c(c1)C(C)(C)CCCC2(C)C.[Ir]
InChIInChI=1S/C41H36NO.C11H7FN.Ir/c1-25-24-42-37(22-32(25)28-16-17-35-36(21-28)41(4,5)19-9-18-40(35,2)3)31-13-8-12-30-34-20-27-15-14-26-10-6-7-11-29(26)33(27)23-38(34)43-39(30)31;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;/h6-8,10-12,14-17,20-24H,9,18-19H2,1-5H3;1-4,6-8H;/q2*-1;/i1D3;;
InChIKeyQZEVKMCJQFVDIN-GXXYEPOPSA-N
XLogP14.15
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.16
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 177102473 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 176584000
CID 176584000
CID 176865627
CID 176865627
CID 176583730
CID 176583730
CID 176822432
CID 176822432
CID 172534835
CID 172534835
CID 177102451
CID 177102451
CID 177270942
CID 177270942
CID 169040331
CID 169040331
CID 158865459
CID 158865459
CID 176624334
CID 176624334
CID 169040326
CID 169040326
CID 166044054
CID 166044054

Frequently Asked Questions

What is the IUPAC name of CID 177102473?
The IUPAC name of CID 177102473 (CID 177102473) is not available.
What is the SMILES notation for CID 177102473?
The canonical SMILES for CID 177102473 is Fc1c[c-]c(-c2ccccn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc2c(c1)C(C)(C)CCCC2(C)C.[Ir].
What is the InChIKey of CID 177102473?
The InChIKey is QZEVKMCJQFVDIN-GXXYEPOPSA-N. The full InChI is InChI=1S/C41H36NO.C11H7FN.Ir/c1-25-24-42-37(22-32(25)28-16-17-35-36(21-28)41(4,5)19-9-18-40(35,2)3)31-13-8-12-30-34-20-27-15-14-26-10-6-7-11-29(26)33(27)23-38(34)43-39(30)31;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;/h6-8,10-12,14-17,20-24H,9,18-19H2,1-5H3;1-4,6-8H;/q2*-1;/i1D3;;.
What are the key properties of CID 177102473?
CID 177102473 has a molecular weight of 926.16 g/mol, XLogP of 14.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177102473 is sourced from PubChem (CID 177102473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).