4-tert-butyl-2-phenylpyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-1-methylbenzo[f]isoquinoline;iridium

C52H60F2IrN2O2-2 — CID 155620594

IUPAC4-tert-butyl-2-phenylpyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-1-methylbenzo[f]isoquinoline;iridium
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2ncc(C)c3c2ccc2c(F)cc(F)cc23)cc(C)c1.[Ir]
InChIInChI=1S/C22H16F2N.C15H16N.C15H28O2.Ir/c1-12-6-13(2)8-15(7-12)22-18-5-4-17-19(9-16(23)10-20(17)24)21(18)14(3)11-25-22;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-7,9-11H,1-3H3;4-7,9-11H,1-3H3;11,16H,7-10H2,1-6H3;/q2*-1;;/b;;12-11-;
InChIKeyKFUFOFJPNWZYGF-OPOCARAMSA-N
MW975.28 g/mol
LogP14.55
Rot. Bonds9

About 4-tert-butyl-2-phenylpyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-1-methylbenzo[f]isoquinoline;iridium

4-tert-butyl-2-phenylpyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-1-methylbenzo[f]isoquinoline;iridium (PubChem CID 155620594) has the molecular formula C52H60F2IrN2O2-2 and a molecular weight of 975.28 g/mol. Its IUPAC name is 4-tert-butyl-2-phenylpyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-1-methylbenzo[f]isoquinoline;iridium.

Molecular Properties

Compound Name4-tert-butyl-2-phenylpyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-1-methylbenzo[f]isoquinoline;iridium
PubChem CID155620594
Molecular FormulaC52H60F2IrN2O2-2
Molecular Weight975.28 g/mol
Exact Mass975.43
IUPAC Name4-tert-butyl-2-phenylpyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-1-methylbenzo[f]isoquinoline;iridium
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2ncc(C)c3c2ccc2c(F)cc(F)cc23)cc(C)c1.[Ir]
InChIInChI=1S/C22H16F2N.C15H16N.C15H28O2.Ir/c1-12-6-13(2)8-15(7-12)22-18-5-4-17-19(9-16(23)10-20(17)24)21(18)14(3)11-25-22;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-7,9-11H,1-3H3;4-7,9-11H,1-3H3;11,16H,7-10H2,1-6H3;/q2*-1;;/b;;12-11-;
InChIKeyKFUFOFJPNWZYGF-OPOCARAMSA-N
XLogP14.55
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.28
LogP ≤ 514.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-tert-butyl-2-phenylpyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-1-methylbenzo[f]isoquinoline;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;iridium;2-phenylpyridine
CID 155620579
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[f]isoquinoline;iridium;2-phenylpyridine
CID 155620592
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);iridium
CID 171052110
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[f]isoquinoline;iridium
CID 153474940
4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;5-(2,6-dimethylphenyl)-2-phenylpyridine;(Z)-5-ethyl-4-hydroxy-5-methylhept-3-en-2-one;iridium
CID 155620564
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-6-phenylbenzo[h]isoquinoline;iridium
CID 155620695
4-(3,5-dimethylbenzene-6-id-1-yl)-7,8-dimethylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-phenylpyridine
CID 168745358
4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154589518
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium
CID 162692595
bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7,10-difluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-8-methylbenzo[f]isoquinoline;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylsilane;bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium)
CID 160770187
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;17-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;iridium
CID 164838302
4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-7-methylbenzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589479

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-phenylpyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-1-methylbenzo[f]isoquinoline;iridium?
The IUPAC name of 4-tert-butyl-2-phenylpyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-1-methylbenzo[f]isoquinoline;iridium (CID 155620594) is 4-tert-butyl-2-phenylpyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-1-methylbenzo[f]isoquinoline;iridium.
What is the SMILES notation for 4-tert-butyl-2-phenylpyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-1-methylbenzo[f]isoquinoline;iridium?
The canonical SMILES for 4-tert-butyl-2-phenylpyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-1-methylbenzo[f]isoquinoline;iridium is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2ncc(C)c3c2ccc2c(F)cc(F)cc23)cc(C)c1.[Ir].
What is the InChIKey of 4-tert-butyl-2-phenylpyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-1-methylbenzo[f]isoquinoline;iridium?
The InChIKey is KFUFOFJPNWZYGF-OPOCARAMSA-N. The full InChI is InChI=1S/C22H16F2N.C15H16N.C15H28O2.Ir/c1-12-6-13(2)8-15(7-12)22-18-5-4-17-19(9-16(23)10-20(17)24)21(18)14(3)11-25-22;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-7,9-11H,1-3H3;4-7,9-11H,1-3H3;11,16H,7-10H2,1-6H3;/q2*-1;;/b;;12-11-;.
What are the key properties of 4-tert-butyl-2-phenylpyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-1-methylbenzo[f]isoquinoline;iridium?
4-tert-butyl-2-phenylpyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-1-methylbenzo[f]isoquinoline;iridium has a molecular weight of 975.28 g/mol, XLogP of 14.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-phenylpyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-1-methylbenzo[f]isoquinoline;iridium is sourced from PubChem (CID 155620594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).