CID 176583730

C56H53FIrN2O-2 — CID 176583730

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(F)cc2)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.[Ir]
InChIInChI=1S/C41H38NO.C15H15FN.Ir/c1-23(2)29-18-33(24(3)4)40(34(19-29)25(5)6)35-20-38(42-22-26(35)7)32-14-10-13-31-37-17-28-16-15-27-11-8-9-12-30(27)36(28)21-39(37)43-41(31)32;1-15(2,3)12-8-9-17-14(10-12)11-4-6-13(16)7-5-11;/h8-13,15-25H,1-7H3;4,6-10H,1-3H3;/q2*-1;/i7D3;;
InChIKeySMODSQYJGPYKOP-NRUNWQGASA-N
MW984.29 g/mol
LogP16.08
Rot. Bonds7

About CID 176583730

CID 176583730 (PubChem CID 176583730) has the molecular formula C56H53FIrN2O-2 and a molecular weight of 984.29 g/mol.

Molecular Properties

Compound NameCID 176583730
PubChem CID176583730
Molecular FormulaC56H53FIrN2O-2
Molecular Weight984.29 g/mol
Exact Mass984.40
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(F)cc2)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.[Ir]
InChIInChI=1S/C41H38NO.C15H15FN.Ir/c1-23(2)29-18-33(24(3)4)40(34(19-29)25(5)6)35-20-38(42-22-26(35)7)32-14-10-13-31-37-17-28-16-15-27-11-8-9-12-30(27)36(28)21-39(37)43-41(31)32;1-15(2,3)12-8-9-17-14(10-12)11-4-6-13(16)7-5-11;/h8-13,15-25H,1-7H3;4,6-10H,1-3H3;/q2*-1;/i7D3;;
InChIKeySMODSQYJGPYKOP-NRUNWQGASA-N
XLogP16.08
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.29
LogP ≤ 516.08
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 176583730 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 176583936
CID 176583936
CID 176583832
CID 176583832
CID 176583983
CID 176583983
CID 176583782
CID 176583782
CID 171461750
CID 171461750
CID 176817330
CID 176817330
CID 177102473
CID 177102473
CID 172534835
CID 172534835
CID 171461647
CID 171461647
CID 176624334
CID 176624334
CID 176817338
CID 176817338
CID 162452594
CID 162452594

Frequently Asked Questions

What is the IUPAC name of CID 176583730?
The IUPAC name of CID 176583730 (CID 176583730) is not available.
What is the SMILES notation for CID 176583730?
The canonical SMILES for CID 176583730 is CC(C)(C)c1ccnc(-c2[c-]cc(F)cc2)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.[Ir].
What is the InChIKey of CID 176583730?
The InChIKey is SMODSQYJGPYKOP-NRUNWQGASA-N. The full InChI is InChI=1S/C41H38NO.C15H15FN.Ir/c1-23(2)29-18-33(24(3)4)40(34(19-29)25(5)6)35-20-38(42-22-26(35)7)32-14-10-13-31-37-17-28-16-15-27-11-8-9-12-30(27)36(28)21-39(37)43-41(31)32;1-15(2,3)12-8-9-17-14(10-12)11-4-6-13(16)7-5-11;/h8-13,15-25H,1-7H3;4,6-10H,1-3H3;/q2*-1;/i7D3;;.
What are the key properties of CID 176583730?
CID 176583730 has a molecular weight of 984.29 g/mol, XLogP of 16.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176583730 is sourced from PubChem (CID 176583730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).