4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium

C43H42IrN2-2 — CID 168745084

IUPAC4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium
SMILESCC(C)(C)c1cc[c-]c(-c2cc(C(C)(C)C)ccn2)c1.CC1(C)c2cc(-c3ccccn3)[c-]cc2-c2ccc3ccccc3c21.[Ir]
InChIInChI=1S/C24H18N.C19H24N.Ir/c1-24(2)21-15-17(22-9-5-6-14-25-22)11-12-19(21)20-13-10-16-7-3-4-8-18(16)23(20)24;1-18(2,3)15-9-7-8-14(12-15)17-13-16(10-11-20-17)19(4,5)6;/h3-10,12-15H,1-2H3;7,9-13H,1-6H3;/q2*-1;
InChIKeyNZZWQTKDUWWOHL-UHFFFAOYSA-N
MW779.04 g/mol
LogP11.15
Rot. Bonds2

About 4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium

4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium (PubChem CID 168745084) has the molecular formula C43H42IrN2-2 and a molecular weight of 779.04 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium.

Molecular Properties

Compound Name4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium
PubChem CID168745084
Molecular FormulaC43H42IrN2-2
Molecular Weight779.04 g/mol
Exact Mass779.30
IUPAC Name4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium
SMILESCC(C)(C)c1cc[c-]c(-c2cc(C(C)(C)C)ccn2)c1.CC1(C)c2cc(-c3ccccn3)[c-]cc2-c2ccc3ccccc3c21.[Ir]
InChIInChI=1S/C24H18N.C19H24N.Ir/c1-24(2)21-15-17(22-9-5-6-14-25-22)11-12-19(21)20-13-10-16-7-3-4-8-18(16)23(20)24;1-18(2,3)15-9-7-8-14(12-15)17-13-16(10-11-20-17)19(4,5)6;/h3-10,12-15H,1-2H3;7,9-13H,1-6H3;/q2*-1;
InChIKeyNZZWQTKDUWWOHL-UHFFFAOYSA-N
XLogP11.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.04
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-tert-butyl-11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;2,2,6,6-tetramethylheptane-3,5-diol
CID 168745253
1-(7-tert-butyl-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775812
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium
CID 176775894
4-tert-butyl-2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(2H-phenanthren-2-id-3-yl)pyridine
CID 168745330
8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775809
1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775744
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(3-pyridin-2-ylbenzene-4-id-1-ol)
CID 164754143
CID 159558057
CID 159558057
2-(3-tert-butylbenzene-6-id-1-yl)-6-[7-(4-tert-butyl-2-pyridinyl)-8H-naphthalen-8-id-1-yl]pyridine;platinum(2+)
CID 58661087
bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 160793818
2-(3-tert-butyl-11,11-dimethylbenzo[a]fluoren-8-yl)pyridine
CID 168812331
2-(11,11-dimethylbenzo[a]fluoren-10-yl)pyridine
CID 168745083

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium?
The IUPAC name of 4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium (CID 168745084) is 4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium.
What is the SMILES notation for 4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium?
The canonical SMILES for 4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium is CC(C)(C)c1cc[c-]c(-c2cc(C(C)(C)C)ccn2)c1.CC1(C)c2cc(-c3ccccn3)[c-]cc2-c2ccc3ccccc3c21.[Ir].
What is the InChIKey of 4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium?
The InChIKey is NZZWQTKDUWWOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N.C19H24N.Ir/c1-24(2)21-15-17(22-9-5-6-14-25-22)11-12-19(21)20-13-10-16-7-3-4-8-18(16)23(20)24;1-18(2,3)15-9-7-8-14(12-15)17-13-16(10-11-20-17)19(4,5)6;/h3-10,12-15H,1-2H3;7,9-13H,1-6H3;/q2*-1;.
What are the key properties of 4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium?
4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium has a molecular weight of 779.04 g/mol, XLogP of 11.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium is sourced from PubChem (CID 168745084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).