CID 176880917

C31H21F2IrN2- — CID 176880917

IUPAC—
SMILESCC(C)Cc1ccc2ccc3c4ccnc5c4c(cc3c2c1)C(F)(F)c1nc2ccccc2[c-]c1-5.[Ir]
InChIInChI=1S/C31H21F2N2.Ir/c1-17(2)13-18-7-8-19-9-10-21-22-11-12-34-29-25-15-20-5-3-4-6-27(20)35-30(25)31(32,33)26(28(22)29)16-24(21)23(19)14-18;/h3-12,14,16-17H,13H2,1-2H3;/q-1;
InChIKeySIYZJGMBEKDTMS-UHFFFAOYSA-N
MW651.74 g/mol
LogP8.21
Rot. Bonds2

About CID 176880917

CID 176880917 (PubChem CID 176880917) has the molecular formula C31H21F2IrN2- and a molecular weight of 651.74 g/mol.

Molecular Properties

Compound NameCID 176880917
PubChem CID176880917
Molecular FormulaC31H21F2IrN2-
Molecular Weight651.74 g/mol
Exact Mass652.13
IUPAC Name—
SMILESCC(C)Cc1ccc2ccc3c4ccnc5c4c(cc3c2c1)C(F)(F)c1nc2ccccc2[c-]c1-5.[Ir]
InChIInChI=1S/C31H21F2N2.Ir/c1-17(2)13-18-7-8-19-9-10-21-22-11-12-34-29-25-15-20-5-3-4-6-27(20)35-30(25)31(32,33)26(28(22)29)16-24(21)23(19)14-18;/h3-12,14,16-17H,13H2,1-2H3;/q-1;
InChIKeySIYZJGMBEKDTMS-UHFFFAOYSA-N
XLogP8.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.74
LogP ≤ 58.21
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 176880917?
The IUPAC name of CID 176880917 (CID 176880917) is not available.
What is the SMILES notation for CID 176880917?
The canonical SMILES for CID 176880917 is CC(C)Cc1ccc2ccc3c4ccnc5c4c(cc3c2c1)C(F)(F)c1nc2ccccc2[c-]c1-5.[Ir].
What is the InChIKey of CID 176880917?
The InChIKey is SIYZJGMBEKDTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F2N2.Ir/c1-17(2)13-18-7-8-19-9-10-21-22-11-12-34-29-25-15-20-5-3-4-6-27(20)35-30(25)31(32,33)26(28(22)29)16-24(21)23(19)14-18;/h3-12,14,16-17H,13H2,1-2H3;/q-1;.
What are the key properties of CID 176880917?
CID 176880917 has a molecular weight of 651.74 g/mol, XLogP of 8.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176880917 is sourced from PubChem (CID 176880917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).