CID 177303221

C62H49IrN5O2-2 — CID 177303221

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)n1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(cc23)oc2cc(C#N)ccc24)nc2ccc3ccccc3c21.[Ir]
InChIInChI=1S/C48H34N3O2.C14H15N2.Ir/c1-27(2)37-22-32(30-11-6-5-7-12-30)23-38(28(3)4)45(37)51-46-33-14-9-8-13-31(33)18-20-41(46)50-48(51)36-16-10-15-35-40-25-43-39(24-44(40)53-47(35)36)34-19-17-29(26-49)21-42(34)52-43;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h5-15,17-25,27-28H,1-4H3;4-7,9-10H,1-3H3;/q2*-1;
InChIKeyNUHIFICFQUHSNL-UHFFFAOYSA-N
MW1088.32 g/mol
LogP16.47
Rot. Bonds6

About CID 177303221

CID 177303221 (PubChem CID 177303221) has the molecular formula C62H49IrN5O2-2 and a molecular weight of 1088.32 g/mol.

Molecular Properties

Compound NameCID 177303221
PubChem CID177303221
Molecular FormulaC62H49IrN5O2-2
Molecular Weight1088.32 g/mol
Exact Mass1088.35
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)n1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(cc23)oc2cc(C#N)ccc24)nc2ccc3ccccc3c21.[Ir]
InChIInChI=1S/C48H34N3O2.C14H15N2.Ir/c1-27(2)37-22-32(30-11-6-5-7-12-30)23-38(28(3)4)45(37)51-46-33-14-9-8-13-31(33)18-20-41(46)50-48(51)36-16-10-15-35-40-25-43-39(24-44(40)53-47(35)36)34-19-17-29(26-49)21-42(34)52-43;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h5-15,17-25,27-28H,1-4H3;4-7,9-10H,1-3H3;/q2*-1;
InChIKeyNUHIFICFQUHSNL-UHFFFAOYSA-N
XLogP16.47
TPSA93.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.32
LogP ≤ 516.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 176817184
CID 176817184
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide;5-(4-tert-butylpyrimidin-2-yl)-2-(trideuteriomethyl)-4H-pyrimidin-4-ide;iridium
CID 176652018
iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine
CID 167388005
CID 176617804
CID 176617804
CID 177270857
CID 177270857
CID 176817408
CID 176817408
CID 171461717
CID 171461717
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium
CID 176752028

Frequently Asked Questions

What is the IUPAC name of CID 177303221?
The IUPAC name of CID 177303221 (CID 177303221) is not available.
What is the SMILES notation for CID 177303221?
The canonical SMILES for CID 177303221 is CC(C)(C)c1ccnc(-c2[c-]cccc2)n1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(cc23)oc2cc(C#N)ccc24)nc2ccc3ccccc3c21.[Ir].
What is the InChIKey of CID 177303221?
The InChIKey is NUHIFICFQUHSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N3O2.C14H15N2.Ir/c1-27(2)37-22-32(30-11-6-5-7-12-30)23-38(28(3)4)45(37)51-46-33-14-9-8-13-31(33)18-20-41(46)50-48(51)36-16-10-15-35-40-25-43-39(24-44(40)53-47(35)36)34-19-17-29(26-49)21-42(34)52-43;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h5-15,17-25,27-28H,1-4H3;4-7,9-10H,1-3H3;/q2*-1;.
What are the key properties of CID 177303221?
CID 177303221 has a molecular weight of 1088.32 g/mol, XLogP of 16.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177303221 is sourced from PubChem (CID 177303221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).