3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C29H27IrNO2 — CID 59798570

IUPAC3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCC1(C)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C24H18N.C5H8O2.Ir/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(13-22(20)24)23-14-16-7-3-4-8-18(16)15-25-23;1-4(6)3-5(2)7;/h3-10,12-15H,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyASORYPGNLHBQGP-LWFKIUJUSA-O
MW613.76 g/mol
LogP7.02
Rot. Bonds2

About 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 59798570) has the molecular formula C29H27IrNO2 and a molecular weight of 613.76 g/mol. Its IUPAC name is 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Name3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID59798570
Molecular FormulaC29H27IrNO2
Molecular Weight613.76 g/mol
Exact Mass614.17
IUPAC Name3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCC1(C)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C24H18N.C5H8O2.Ir/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(13-22(20)24)23-14-16-7-3-4-8-18(16)15-25-23;1-4(6)3-5(2)7;/h3-10,12-15H,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyASORYPGNLHBQGP-LWFKIUJUSA-O
XLogP7.02
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;iridium;2-(3H-thiophen-3-id-2-yl)pyridine
CID 59798548
2-(3,4-dimethylbenzene-2-id-1-yl)-4-phenylquinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
CID 158512830
CID 140756488
CID 140756488
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 162471382
tris(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-benzothiazole);bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline);3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(iridium)
CID 161180055
[1-(4-butan-2-ylphenoxy)-3-hydroxybut-2-enylidene]oxidanium;[1-[2-(4-carbazol-9-yl-2-ethylpentanoyl)oxyethoxy]-3-hydroxybut-2-enylidene]oxidanium;tris(3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline);2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;[1-[2-[4-(9,9-dimethylfluoren-2-yl)-2-ethylpentanoyl]oxyethoxy]-3-hydroxybut-2-enylidene]oxidanium;[3-hydroxy-1-[2-(2-methylbutanoyloxy)ethoxy]but-2-enylidene]oxidanium;tetrakis(iridium)
CID 160853219
2-[4-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;iridium
CID 59470259
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;4-hydroxypent-3-en-2-one;bis(iridium);4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine
CID 159047004
bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione
CID 172907496
2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58881160
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;1-(9,9-dimethylfluoren-2-yl)isoquinoline;iridium;bis(3-isoquinolin-1-yl-5,5-dimethylindeno[1,2-c]pyridine);methane
CID 157062639
1-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;1-hydroxyethylideneoxidanium;iridium
CID 58986776

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 59798570) is 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is CC1(C)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is ASORYPGNLHBQGP-LWFKIUJUSA-O. The full InChI is InChI=1S/C24H18N.C5H8O2.Ir/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(13-22(20)24)23-14-16-7-3-4-8-18(16)15-25-23;1-4(6)3-5(2)7;/h3-10,12-15H,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 613.76 g/mol, XLogP of 7.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 59798570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).