1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;bis(2-phenylquinoline)

C111H96Ir5N5O8S-5 — CID 158409394

IUPAC1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;bis(2-phenylquinoline)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/2C24H18N.2C15H10N.C13H8NS.4C5H8O2.5Ir/c1-24(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;1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;4*1-4(6)3-5(2)7;;;;;/h2*3-10,12-15H,1-2H3;2*1-6,8-11H;1-6,8-9H;4*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;
InChIKeyUZVXYOYCQNRBEN-UHFFFAOYSA-N
MW2621.17 g/mol
LogP27.32
Rot. Bonds9

About 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;bis(2-phenylquinoline)

1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;bis(2-phenylquinoline) (PubChem CID 158409394) has the molecular formula C111H96Ir5N5O8S-5 and a molecular weight of 2621.17 g/mol. Its IUPAC name is 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;bis(2-phenylquinoline).

Molecular Properties

Compound Name1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;bis(2-phenylquinoline)
PubChem CID158409394
Molecular FormulaC111H96Ir5N5O8S-5
Molecular Weight2621.17 g/mol
Exact Mass2623.52
IUPAC Name1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;bis(2-phenylquinoline)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/2C24H18N.2C15H10N.C13H8NS.4C5H8O2.5Ir/c1-24(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;1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;4*1-4(6)3-5(2)7;;;;;/h2*3-10,12-15H,1-2H3;2*1-6,8-11H;1-6,8-9H;4*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;
InChIKeyUZVXYOYCQNRBEN-UHFFFAOYSA-N
XLogP27.32
TPSA213.65 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002621.17
LogP ≤ 527.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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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Frequently Asked Questions

What is the IUPAC name of 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;bis(2-phenylquinoline)?
The IUPAC name of 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;bis(2-phenylquinoline) (CID 158409394) is 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;bis(2-phenylquinoline).
What is the SMILES notation for 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;bis(2-phenylquinoline)?
The canonical SMILES for 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;bis(2-phenylquinoline) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;bis(2-phenylquinoline)?
The InChIKey is UZVXYOYCQNRBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H18N.2C15H10N.C13H8NS.4C5H8O2.5Ir/c1-24(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;1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;4*1-4(6)3-5(2)7;;;;;/h2*3-10,12-15H,1-2H3;2*1-6,8-11H;1-6,8-9H;4*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;.
What are the key properties of 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;bis(2-phenylquinoline)?
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;bis(2-phenylquinoline) has a molecular weight of 2621.17 g/mol, XLogP of 27.32, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;bis(2-phenylquinoline) is sourced from PubChem (CID 158409394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).