2-(9,9-dimethyl-7,8-dihydro-3H-fluoren-3-id-2-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-4-hydroxy-1-(4-phenylphenoxy)pent-3-en-2-one;iridium

C65H54IrN2O3-2 — CID 135991545

IUPAC2-(9,9-dimethyl-7,8-dihydro-3H-fluoren-3-id-2-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-4-hydroxy-1-(4-phenylphenoxy)pent-3-en-2-one;iridium
SMILESC/C(O)=C/C(=O)COc1ccc(-c2ccccc2)cc1.CC1(C)C2=C(C=CCC2)c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[Ir]
InChIInChI=1S/C24H20N.C24H18N.C17H16O3.Ir/c2*1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-13(18)11-16(19)12-20-17-9-7-15(8-10-17)14-5-3-2-4-6-14;/h3-4,6-8,10,12-15H,5,9H2,1-2H3;3-10,12-15H,1-2H3;2-11,18H,12H2,1H3;/q2*-1;;/b;;13-11-;
InChIKeyFCPZJNFURMQKHF-HVPIMZPWSA-N
MW1103.37 g/mol
LogP15.87
Rot. Bonds7

About 2-(9,9-dimethyl-7,8-dihydro-3H-fluoren-3-id-2-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-4-hydroxy-1-(4-phenylphenoxy)pent-3-en-2-one;iridium

2-(9,9-dimethyl-7,8-dihydro-3H-fluoren-3-id-2-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-4-hydroxy-1-(4-phenylphenoxy)pent-3-en-2-one;iridium (PubChem CID 135991545) has the molecular formula C65H54IrN2O3-2 and a molecular weight of 1103.37 g/mol. Its IUPAC name is 2-(9,9-dimethyl-7,8-dihydro-3H-fluoren-3-id-2-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-4-hydroxy-1-(4-phenylphenoxy)pent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(9,9-dimethyl-7,8-dihydro-3H-fluoren-3-id-2-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-4-hydroxy-1-(4-phenylphenoxy)pent-3-en-2-one;iridium
PubChem CID135991545
Molecular FormulaC65H54IrN2O3-2
Molecular Weight1103.37 g/mol
Exact Mass1103.38
IUPAC Name2-(9,9-dimethyl-7,8-dihydro-3H-fluoren-3-id-2-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-4-hydroxy-1-(4-phenylphenoxy)pent-3-en-2-one;iridium
SMILESC/C(O)=C/C(=O)COc1ccc(-c2ccccc2)cc1.CC1(C)C2=C(C=CCC2)c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[Ir]
InChIInChI=1S/C24H20N.C24H18N.C17H16O3.Ir/c2*1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-13(18)11-16(19)12-20-17-9-7-15(8-10-17)14-5-3-2-4-6-14;/h3-4,6-8,10,12-15H,5,9H2,1-2H3;3-10,12-15H,1-2H3;2-11,18H,12H2,1H3;/q2*-1;;/b;;13-11-;
InChIKeyFCPZJNFURMQKHF-HVPIMZPWSA-N
XLogP15.87
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.37
LogP ≤ 515.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4,4-Bis(4-(2-quinolylmethoxy)phenyl)pentan-1-ol
CID 10769106
2-[[4,4-Bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexylidene]amino]oxyacetic acid
CID 10746664
Hetrocyclic
CID 139091933
(E)-5-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-1-hydroxypent-3-en-2-one;iridium(3+);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-3-phenyl-1-[4-phenyl-3-(1,1,1-trifluoropropan-2-yl)benzene-6-id-1-yl]prop-2-enylidene]azanide;hydrate
CID 59027626
1,2-Bis[4-((e)-2-quinolin-2-ylvinyl) phenoxymethyl]benzene
CID 168499762
4,4-Bis(4-(2-quinolylmethoxy)phenyl)cyclohexanol
CID 10698227
3,3-Bis(4-(2-quinolylmethoxy)phenyl)butan-1-ol
CID 10721188
N-[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexylidene]hydroxylamine
CID 10721941
2-[[4-[2,2-Dimethyl-1-[4-(quinolin-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]quinoline
CID 17880511
2,2-Dimethyl-3,3-bis(4-(2-quinolylmethoxy)phenyl)propan-1-ol
CID 22106652
2-[[4-[2-[4-(Quinolin-2-ylmethoxy)phenyl]pentan-2-yl]phenoxy]methyl]quinoline
CID 57064135
2-[[4-[2-[4-(Quinolin-2-ylmethoxy)phenyl]butan-2-yl]phenoxy]methyl]quinoline
CID 57145703

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-7,8-dihydro-3H-fluoren-3-id-2-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-4-hydroxy-1-(4-phenylphenoxy)pent-3-en-2-one;iridium?
The IUPAC name of 2-(9,9-dimethyl-7,8-dihydro-3H-fluoren-3-id-2-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-4-hydroxy-1-(4-phenylphenoxy)pent-3-en-2-one;iridium (CID 135991545) is 2-(9,9-dimethyl-7,8-dihydro-3H-fluoren-3-id-2-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-4-hydroxy-1-(4-phenylphenoxy)pent-3-en-2-one;iridium.
What is the SMILES notation for 2-(9,9-dimethyl-7,8-dihydro-3H-fluoren-3-id-2-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-4-hydroxy-1-(4-phenylphenoxy)pent-3-en-2-one;iridium?
The canonical SMILES for 2-(9,9-dimethyl-7,8-dihydro-3H-fluoren-3-id-2-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-4-hydroxy-1-(4-phenylphenoxy)pent-3-en-2-one;iridium is C/C(O)=C/C(=O)COc1ccc(-c2ccccc2)cc1.CC1(C)C2=C(C=CCC2)c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[Ir].
What is the InChIKey of 2-(9,9-dimethyl-7,8-dihydro-3H-fluoren-3-id-2-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-4-hydroxy-1-(4-phenylphenoxy)pent-3-en-2-one;iridium?
The InChIKey is FCPZJNFURMQKHF-HVPIMZPWSA-N. The full InChI is InChI=1S/C24H20N.C24H18N.C17H16O3.Ir/c2*1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-13(18)11-16(19)12-20-17-9-7-15(8-10-17)14-5-3-2-4-6-14;/h3-4,6-8,10,12-15H,5,9H2,1-2H3;3-10,12-15H,1-2H3;2-11,18H,12H2,1H3;/q2*-1;;/b;;13-11-;.
What are the key properties of 2-(9,9-dimethyl-7,8-dihydro-3H-fluoren-3-id-2-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-4-hydroxy-1-(4-phenylphenoxy)pent-3-en-2-one;iridium?
2-(9,9-dimethyl-7,8-dihydro-3H-fluoren-3-id-2-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-4-hydroxy-1-(4-phenylphenoxy)pent-3-en-2-one;iridium has a molecular weight of 1103.37 g/mol, XLogP of 15.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethyl-7,8-dihydro-3H-fluoren-3-id-2-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-4-hydroxy-1-(4-phenylphenoxy)pent-3-en-2-one;iridium is sourced from PubChem (CID 135991545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).