CID 176881039

C43H30F2IrN2-2 — CID 176881039

IUPAC—
SMILESCC(C)Cc1ccc2ccc3c4ccnc5c4c(cc3c2c1)C(F)(F)c1cc2ccccc2[c-]c1-5.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C32H22F2N.C11H8N.Ir/c1-18(2)13-19-7-8-20-9-10-23-24-11-12-35-31-27-15-21-5-3-4-6-22(21)16-28(27)32(33,34)29(30(24)31)17-26(23)25(20)14-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-12,14,16-18H,13H2,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyYNCJRBYMRYJJQX-UHFFFAOYSA-N
MW804.94 g/mol
LogP11.36
Rot. Bonds3

About CID 176881039

CID 176881039 (PubChem CID 176881039) has the molecular formula C43H30F2IrN2-2 and a molecular weight of 804.94 g/mol.

Molecular Properties

Compound NameCID 176881039
PubChem CID176881039
Molecular FormulaC43H30F2IrN2-2
Molecular Weight804.94 g/mol
Exact Mass805.20
IUPAC Name—
SMILESCC(C)Cc1ccc2ccc3c4ccnc5c4c(cc3c2c1)C(F)(F)c1cc2ccccc2[c-]c1-5.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C32H22F2N.C11H8N.Ir/c1-18(2)13-19-7-8-20-9-10-23-24-11-12-35-31-27-15-21-5-3-4-6-22(21)16-28(27)32(33,34)29(30(24)31)17-26(23)25(20)14-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-12,14,16-18H,13H2,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyYNCJRBYMRYJJQX-UHFFFAOYSA-N
XLogP11.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.94
LogP ≤ 511.36
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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CID 176880917
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CID 176880792
28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176880749
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CID 165170383
CID 165170222
CID 165170222
CID 176881043
CID 176881043
CID 59865388
CID 59865388
CID 165170372
CID 165170372
CID 176881067
CID 176881067
1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775744
CID 165170192
CID 165170192
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692

Frequently Asked Questions

What is the IUPAC name of CID 176881039?
The IUPAC name of CID 176881039 (CID 176881039) is not available.
What is the SMILES notation for CID 176881039?
The canonical SMILES for CID 176881039 is CC(C)Cc1ccc2ccc3c4ccnc5c4c(cc3c2c1)C(F)(F)c1cc2ccccc2[c-]c1-5.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 176881039?
The InChIKey is YNCJRBYMRYJJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F2N.C11H8N.Ir/c1-18(2)13-19-7-8-20-9-10-23-24-11-12-35-31-27-15-21-5-3-4-6-22(21)16-28(27)32(33,34)29(30(24)31)17-26(23)25(20)14-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-12,14,16-18H,13H2,1-2H3;1-6,8-9H;/q2*-1;.
What are the key properties of CID 176881039?
CID 176881039 has a molecular weight of 804.94 g/mol, XLogP of 11.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176881039 is sourced from PubChem (CID 176881039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).