bis([2-[3-(3,5-ditert-butylphenyl)-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

C106H127IrN6O4 — CID 86278090

IUPACbis([2-[3-(3,5-ditert-butylphenyl)-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(-c2c(-c3nc4cc(CO)ccc4o3)[c-]ccc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.CCCCCCc1cc(CCCCCC)cc(-c2c(-c3nc4cc(CO)ccc4o3)[c-]ccc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.[Ir+3].c1ccc(Nc2cc(-c3ccccn3)[n-]n2)cc1
InChIInChI=1S/2C46H58NO2.C14H11N4.Ir/c2*1-9-11-13-15-18-32-24-33(19-16-14-12-10-2)26-36(25-32)43-39(35-28-37(45(3,4)5)30-38(29-35)46(6,7)8)20-17-21-40(43)44-47-41-27-34(31-48)22-23-42(41)49-44;1-2-6-11(7-3-1)16-14-10-13(17-18-14)12-8-4-5-9-15-12;/h2*17,20,22-30,48H,9-16,18-19,31H2,1-8H3;1-10H,(H-,16,17,18);/q3*-1;+3
InChIKeyURCGOWPXSSJPHR-UHFFFAOYSA-N
MW1741.44 g/mol
LogP28.77
Rot. Bonds31

About bis([2-[3-(3,5-ditert-butylphenyl)-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-[3-(3,5-ditert-butylphenyl)-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 86278090) has the molecular formula C106H127IrN6O4 and a molecular weight of 1741.44 g/mol. Its IUPAC name is bis([2-[3-(3,5-ditert-butylphenyl)-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-[3-(3,5-ditert-butylphenyl)-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 CID86278090
Molecular FormulaC106H127IrN6O4
Molecular Weight1741.44 g/mol
Exact Mass1740.95
IUPAC Namebis([2-[3-(3,5-ditert-butylphenyl)-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(-c2c(-c3nc4cc(CO)ccc4o3)[c-]ccc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.CCCCCCc1cc(CCCCCC)cc(-c2c(-c3nc4cc(CO)ccc4o3)[c-]ccc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.[Ir+3].c1ccc(Nc2cc(-c3ccccn3)[n-]n2)cc1
InChIInChI=1S/2C46H58NO2.C14H11N4.Ir/c2*1-9-11-13-15-18-32-24-33(19-16-14-12-10-2)26-36(25-32)43-39(35-28-37(45(3,4)5)30-38(29-35)46(6,7)8)20-17-21-40(43)44-47-41-27-34(31-48)22-23-42(41)49-44;1-2-6-11(7-3-1)16-14-10-13(17-18-14)12-8-4-5-9-15-12;/h2*17,20,22-30,48H,9-16,18-19,31H2,1-8H3;1-10H,(H-,16,17,18);/q3*-1;+3
InChIKeyURCGOWPXSSJPHR-UHFFFAOYSA-N
XLogP28.77
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001741.44
LogP ≤ 528.77
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-[3-(3,5-ditert-butylphenyl)-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'-biphenyl]-2-yl)benzo[d]oxazol-5-yl)methanol)2]
CID 86278087
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'-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-[3-(3,5-ditert-butylphenyl)-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-[3-(3,5-ditert-butylphenyl)-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 86278090) is bis([2-[3-(3,5-ditert-butylphenyl)-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-[3-(3,5-ditert-butylphenyl)-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-[3-(3,5-ditert-butylphenyl)-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(-c2c(-c3nc4cc(CO)ccc4o3)[c-]ccc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.CCCCCCc1cc(CCCCCC)cc(-c2c(-c3nc4cc(CO)ccc4o3)[c-]ccc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.[Ir+3].c1ccc(Nc2cc(-c3ccccn3)[n-]n2)cc1.
What is the InChIKey of bis([2-[3-(3,5-ditert-butylphenyl)-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 URCGOWPXSSJPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C46H58NO2.C14H11N4.Ir/c2*1-9-11-13-15-18-32-24-33(19-16-14-12-10-2)26-36(25-32)43-39(35-28-37(45(3,4)5)30-38(29-35)46(6,7)8)20-17-21-40(43)44-47-41-27-34(31-48)22-23-42(41)49-44;1-2-6-11(7-3-1)16-14-10-13(17-18-14)12-8-4-5-9-15-12;/h2*17,20,22-30,48H,9-16,18-19,31H2,1-8H3;1-10H,(H-,16,17,18);/q3*-1;+3.
What are the key properties of bis([2-[3-(3,5-ditert-butylphenyl)-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-[3-(3,5-ditert-butylphenyl)-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 1741.44 g/mol, XLogP of 28.77, 31 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2-[3-(3,5-ditert-butylphenyl)-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 86278090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).