1-(2H-dibenzofuran-2-id-3-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine

C51H41IrN5O-2 — CID 176775895

IUPAC1-(2H-dibenzofuran-2-id-3-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
SMILESCC(C)(C)c1nc(-c2cccc3c2ccc2c4ccnc(-c5[c-]cc6c(c5)oc5ccccc56)c4ccc32)nc(C(C)(C)C)n1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C40H33N4O.C11H8N.Ir/c1-39(2,3)37-42-36(43-38(44-37)40(4,5)6)32-12-9-11-24-25-18-19-31-28(26(25)16-17-27(24)32)20-21-41-35(31)23-14-15-30-29-10-7-8-13-33(29)45-34(30)22-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-13,15-22H,1-6H3;1-6,8-9H;/q2*-1;
InChIKeyGZVZPFLYQLINLV-UHFFFAOYSA-N
MW932.14 g/mol
LogP12.90
Rot. Bonds3

About 1-(2H-dibenzofuran-2-id-3-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine

1-(2H-dibenzofuran-2-id-3-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine (PubChem CID 176775895) has the molecular formula C51H41IrN5O-2 and a molecular weight of 932.14 g/mol. Its IUPAC name is 1-(2H-dibenzofuran-2-id-3-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine.

Molecular Properties

Compound Name1-(2H-dibenzofuran-2-id-3-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
PubChem CID176775895
Molecular FormulaC51H41IrN5O-2
Molecular Weight932.14 g/mol
Exact Mass932.30
IUPAC Name1-(2H-dibenzofuran-2-id-3-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
SMILESCC(C)(C)c1nc(-c2cccc3c2ccc2c4ccnc(-c5[c-]cc6c(c5)oc5ccccc56)c4ccc32)nc(C(C)(C)C)n1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C40H33N4O.C11H8N.Ir/c1-39(2,3)37-42-36(43-38(44-37)40(4,5)6)32-12-9-11-24-25-18-19-31-28(26(25)16-17-27(24)32)20-21-41-35(31)23-14-15-30-29-10-7-8-13-33(29)45-34(30)22-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-13,15-22H,1-6H3;1-6,8-9H;/q2*-1;
InChIKeyGZVZPFLYQLINLV-UHFFFAOYSA-N
XLogP12.90
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.14
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(2H-dibenzofuran-2-id-3-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;iridium;2-phenylpyridine
CID 140789975
8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775747
1-(7-tert-butyl-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775812
8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775809
2-(2H-dibenzofuran-2-id-3-yl)pyridine;iridium;1-methanidyl-2-methyl-6-phenylpyridin-1-ium;2-methyl-6-phenylpyridine
CID 170925038
1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775848
4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine
CID 172506775
2-(3H-dibenzofuran-3-id-4-yl)pyridine;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine
CID 168745315
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine
CID 167425260
4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine
CID 164802889
2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyrimidine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylquinoline;bis(1-phenylisoquinoline);2-phenylquinoline
CID 163539667

Frequently Asked Questions

What is the IUPAC name of 1-(2H-dibenzofuran-2-id-3-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?
The IUPAC name of 1-(2H-dibenzofuran-2-id-3-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine (CID 176775895) is 1-(2H-dibenzofuran-2-id-3-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine.
What is the SMILES notation for 1-(2H-dibenzofuran-2-id-3-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?
The canonical SMILES for 1-(2H-dibenzofuran-2-id-3-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine is CC(C)(C)c1nc(-c2cccc3c2ccc2c4ccnc(-c5[c-]cc6c(c5)oc5ccccc56)c4ccc32)nc(C(C)(C)C)n1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 1-(2H-dibenzofuran-2-id-3-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?
The InChIKey is GZVZPFLYQLINLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N4O.C11H8N.Ir/c1-39(2,3)37-42-36(43-38(44-37)40(4,5)6)32-12-9-11-24-25-18-19-31-28(26(25)16-17-27(24)32)20-21-41-35(31)23-14-15-30-29-10-7-8-13-33(29)45-34(30)22-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-13,15-22H,1-6H3;1-6,8-9H;/q2*-1;.
What are the key properties of 1-(2H-dibenzofuran-2-id-3-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?
1-(2H-dibenzofuran-2-id-3-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine has a molecular weight of 932.14 g/mol, XLogP of 12.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-dibenzofuran-2-id-3-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine is sourced from PubChem (CID 176775895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).