bis([2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazol-5-yl]methanol);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine

C78H87IrN6O4 — CID 86278087

IUPACbis([2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazol-5-yl]methanol);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine
SMILESCCCCCCc1cc(CCCCCC)cc(-c2ccc[c-]c2-c2nc3cc(CO)ccc3o2)c1.CCCCCCc1cc(CCCCCC)cc(-c2ccc[c-]c2-c2nc3cc(CO)ccc3o2)c1.[Ir+3].c1ccc(Nc2cc(-c3ccccn3)[n-]n2)cc1
InChIInChI=1S/2C32H38NO2.C14H11N4.Ir/c2*1-3-5-7-9-13-24-19-25(14-10-8-6-4-2)21-27(20-24)28-15-11-12-16-29(28)32-33-30-22-26(23-34)17-18-31(30)35-32;1-2-6-11(7-3-1)16-14-10-13(17-18-14)12-8-4-5-9-15-12;/h2*11-12,15,17-22,34H,3-10,13-14,23H2,1-2H3;1-10H,(H-,16,17,18);/q3*-1;+3
InChIKeyJXOFERXZVPGYMV-UHFFFAOYSA-N
MW1364.81 g/mol
LogP20.24
Rot. Bonds29

About bis([2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazol-5-yl]methanol);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine

bis([2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazol-5-yl]methanol);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine (PubChem CID 86278087) has the molecular formula C78H87IrN6O4 and a molecular weight of 1364.81 g/mol. Its IUPAC name is bis([2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazol-5-yl]methanol);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine.

Molecular Properties

Compound Namebis([2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazol-5-yl]methanol);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine
PubChem CID86278087
Molecular FormulaC78H87IrN6O4
Molecular Weight1364.81 g/mol
Exact Mass1364.64
IUPAC Namebis([2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazol-5-yl]methanol);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine
SMILESCCCCCCc1cc(CCCCCC)cc(-c2ccc[c-]c2-c2nc3cc(CO)ccc3o2)c1.CCCCCCc1cc(CCCCCC)cc(-c2ccc[c-]c2-c2nc3cc(CO)ccc3o2)c1.[Ir+3].c1ccc(Nc2cc(-c3ccccn3)[n-]n2)cc1
InChIInChI=1S/2C32H38NO2.C14H11N4.Ir/c2*1-3-5-7-9-13-24-19-25(14-10-8-6-4-2)21-27(20-24)28-15-11-12-16-29(28)32-33-30-22-26(23-34)17-18-31(30)35-32;1-2-6-11(7-3-1)16-14-10-13(17-18-14)12-8-4-5-9-15-12;/h2*11-12,15,17-22,34H,3-10,13-14,23H2,1-2H3;1-10H,(H-,16,17,18);/q3*-1;+3
InChIKeyJXOFERXZVPGYMV-UHFFFAOYSA-N
XLogP20.24
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001364.81
LogP ≤ 520.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis([2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazol-5-yl]methanol);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine with MolForge

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Related Compounds

lambda-[Ir(5-(N-phenylamino)-3-(pyridin-2-yl)-1H-pyrazole)((2-(3'',5''-dihexyl-[1,1':2',1''-terphenyl]-3'-yl)benzo[d]oxazol-5-yl)methanol)2]
CID 86278089
lambda-[Ir(5-(N-phenylamino)-3-(pyridin-2-yl)-1H-pyrazole)((2-(3,5-di-tert-butyl-3'',5''-dihexyl-[1,1':2',1''-terphenyl]-3'-yl)benzo[d]oxazol-5-yl)methanol)2]
CID 86278090
lambda-[Ir(5-(N-phenylamino)-3-(pyridin-2-yl)-1H-pyrazole)(2-(3',5'-dihexyl-[1,1'-biphenyl]-2-yl)benzo[d]oxazole)2]
CID 86278091
bis([2-[2-(3,5-dimethylphenyl)benzene-6-id-1-yl]-1,3-benzoxazol-5-yl]methanol);iridium(3+);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;2,2,2-trifluoro-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)acetamide
CID 72198703

Frequently Asked Questions

What is the IUPAC name of bis([2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazol-5-yl]methanol);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine?
The IUPAC name of bis([2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazol-5-yl]methanol);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine (CID 86278087) is bis([2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazol-5-yl]methanol);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine.
What is the SMILES notation for bis([2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazol-5-yl]methanol);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine?
The canonical SMILES for bis([2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazol-5-yl]methanol);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine is CCCCCCc1cc(CCCCCC)cc(-c2ccc[c-]c2-c2nc3cc(CO)ccc3o2)c1.CCCCCCc1cc(CCCCCC)cc(-c2ccc[c-]c2-c2nc3cc(CO)ccc3o2)c1.[Ir+3].c1ccc(Nc2cc(-c3ccccn3)[n-]n2)cc1.
What is the InChIKey of bis([2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazol-5-yl]methanol);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine?
The InChIKey is JXOFERXZVPGYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H38NO2.C14H11N4.Ir/c2*1-3-5-7-9-13-24-19-25(14-10-8-6-4-2)21-27(20-24)28-15-11-12-16-29(28)32-33-30-22-26(23-34)17-18-31(30)35-32;1-2-6-11(7-3-1)16-14-10-13(17-18-14)12-8-4-5-9-15-12;/h2*11-12,15,17-22,34H,3-10,13-14,23H2,1-2H3;1-10H,(H-,16,17,18);/q3*-1;+3.
What are the key properties of bis([2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazol-5-yl]methanol);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine?
bis([2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazol-5-yl]methanol);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine has a molecular weight of 1364.81 g/mol, XLogP of 20.24, 29 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazol-5-yl]methanol);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine is sourced from PubChem (CID 86278087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).