5-(2-adamantyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-butan-2-yl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-1-phenylisoquinoline;4-(2,2-dimethylpropyl)-2-phenylquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide

C96H101F5Ir4N7O4-5 — CID 161173627

IUPAC5-(2-adamantyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-butan-2-yl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-1-phenylisoquinoline;4-(2,2-dimethylpropyl)-2-phenylquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)Cc1cc(-c2[c-]cccc2)nc2ccccc12.CC(C)(C)Cc1cnc(-c2[c-]cccc2)c2ccccc12.CCC(C)c1ccc(-c2[c-]cc(F)cc2F)nc1.Cc1cc[c-]c(-c2ccc(C3C4CC5CC(C4)CC3C5)cn2)c1.[H]/N=C(/C=C(\[NH-])c1ccccn1)C(F)(F)F.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C22H24N.2C20H20N.C15H14F2N.C9H7F3N3.2C5H8O2.4Ir/c1-14-3-2-4-17(7-14)21-6-5-18(13-23-21)22-19-9-15-8-16(11-19)12-20(22)10-15;1-20(2,3)13-16-14-21-19(15-9-5-4-6-10-15)18-12-8-7-11-17(16)18;1-20(2,3)14-16-13-19(15-9-5-4-6-10-15)21-18-12-8-7-11-17(16)18;1-3-10(2)11-4-7-15(18-9-11)13-6-5-12(16)8-14(13)17;10-9(11,12)8(14)5-6(13)7-3-1-2-4-15-7;2*1-4(6)3-5(2)7;;;;/h2-3,5-7,13,15-16,19-20,22H,8-12H2,1H3;4-9,11-12,14H,13H2,1-3H3;4-9,11-13H,14H2,1-3H3;4-5,7-10H,3H2,1-2H3;1-5,13-14H;2*3,6H,1-2H3;;;;/q5*-1;;;;;;/b;;;;6-5-,14-8-;;;;;;
InChIKeyWVHDJQJGPVNNOQ-WMECXXSJSA-N
MW2280.77 g/mol
LogP25.44
Rot. Bonds13

About 5-(2-adamantyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-butan-2-yl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-1-phenylisoquinoline;4-(2,2-dimethylpropyl)-2-phenylquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide

5-(2-adamantyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-butan-2-yl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-1-phenylisoquinoline;4-(2,2-dimethylpropyl)-2-phenylquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide (PubChem CID 161173627) has the molecular formula C96H101F5Ir4N7O4-5 and a molecular weight of 2280.77 g/mol. Its IUPAC name is 5-(2-adamantyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-butan-2-yl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-1-phenylisoquinoline;4-(2,2-dimethylpropyl)-2-phenylquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide.

Molecular Properties

Compound Name5-(2-adamantyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-butan-2-yl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-1-phenylisoquinoline;4-(2,2-dimethylpropyl)-2-phenylquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide
PubChem CID161173627
Molecular FormulaC96H101F5Ir4N7O4-5
Molecular Weight2280.77 g/mol
Exact Mass2282.64
IUPAC Name5-(2-adamantyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-butan-2-yl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-1-phenylisoquinoline;4-(2,2-dimethylpropyl)-2-phenylquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)Cc1cc(-c2[c-]cccc2)nc2ccccc12.CC(C)(C)Cc1cnc(-c2[c-]cccc2)c2ccccc12.CCC(C)c1ccc(-c2[c-]cc(F)cc2F)nc1.Cc1cc[c-]c(-c2ccc(C3C4CC5CC(C4)CC3C5)cn2)c1.[H]/N=C(/C=C(\[NH-])c1ccccn1)C(F)(F)F.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C22H24N.2C20H20N.C15H14F2N.C9H7F3N3.2C5H8O2.4Ir/c1-14-3-2-4-17(7-14)21-6-5-18(13-23-21)22-19-9-15-8-16(11-19)12-20(22)10-15;1-20(2,3)13-16-14-21-19(15-9-5-4-6-10-15)18-12-8-7-11-17(16)18;1-20(2,3)14-16-13-19(15-9-5-4-6-10-15)21-18-12-8-7-11-17(16)18;1-3-10(2)11-4-7-15(18-9-11)13-6-5-12(16)8-14(13)17;10-9(11,12)8(14)5-6(13)7-3-1-2-4-15-7;2*1-4(6)3-5(2)7;;;;/h2-3,5-7,13,15-16,19-20,22H,8-12H2,1H3;4-9,11-12,14H,13H2,1-3H3;4-9,11-13H,14H2,1-3H3;4-5,7-10H,3H2,1-2H3;1-5,13-14H;2*3,6H,1-2H3;;;;/q5*-1;;;;;;/b;;;;6-5-,14-8-;;;;;;
InChIKeyWVHDJQJGPVNNOQ-WMECXXSJSA-N
XLogP25.44
TPSA186.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002280.77
LogP ≤ 525.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-(2-adamantyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-butan-2-yl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-1-phenylisoquinoline;4-(2,2-dimethylpropyl)-2-phenylquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-adamantyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-butan-2-yl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-1-phenylisoquinoline;4-(2,2-dimethylpropyl)-2-phenylquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide?
The IUPAC name of 5-(2-adamantyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-butan-2-yl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-1-phenylisoquinoline;4-(2,2-dimethylpropyl)-2-phenylquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide (CID 161173627) is 5-(2-adamantyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-butan-2-yl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-1-phenylisoquinoline;4-(2,2-dimethylpropyl)-2-phenylquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide.
What is the SMILES notation for 5-(2-adamantyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-butan-2-yl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-1-phenylisoquinoline;4-(2,2-dimethylpropyl)-2-phenylquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide?
The canonical SMILES for 5-(2-adamantyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-butan-2-yl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-1-phenylisoquinoline;4-(2,2-dimethylpropyl)-2-phenylquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)Cc1cc(-c2[c-]cccc2)nc2ccccc12.CC(C)(C)Cc1cnc(-c2[c-]cccc2)c2ccccc12.CCC(C)c1ccc(-c2[c-]cc(F)cc2F)nc1.Cc1cc[c-]c(-c2ccc(C3C4CC5CC(C4)CC3C5)cn2)c1.[H]/N=C(/C=C(\[NH-])c1ccccn1)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 5-(2-adamantyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-butan-2-yl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-1-phenylisoquinoline;4-(2,2-dimethylpropyl)-2-phenylquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide?
The InChIKey is WVHDJQJGPVNNOQ-WMECXXSJSA-N. The full InChI is InChI=1S/C22H24N.2C20H20N.C15H14F2N.C9H7F3N3.2C5H8O2.4Ir/c1-14-3-2-4-17(7-14)21-6-5-18(13-23-21)22-19-9-15-8-16(11-19)12-20(22)10-15;1-20(2,3)13-16-14-21-19(15-9-5-4-6-10-15)18-12-8-7-11-17(16)18;1-20(2,3)14-16-13-19(15-9-5-4-6-10-15)21-18-12-8-7-11-17(16)18;1-3-10(2)11-4-7-15(18-9-11)13-6-5-12(16)8-14(13)17;10-9(11,12)8(14)5-6(13)7-3-1-2-4-15-7;2*1-4(6)3-5(2)7;;;;/h2-3,5-7,13,15-16,19-20,22H,8-12H2,1H3;4-9,11-12,14H,13H2,1-3H3;4-9,11-13H,14H2,1-3H3;4-5,7-10H,3H2,1-2H3;1-5,13-14H;2*3,6H,1-2H3;;;;/q5*-1;;;;;;/b;;;;6-5-,14-8-;;;;;;.
What are the key properties of 5-(2-adamantyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-butan-2-yl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-1-phenylisoquinoline;4-(2,2-dimethylpropyl)-2-phenylquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide?
5-(2-adamantyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-butan-2-yl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-1-phenylisoquinoline;4-(2,2-dimethylpropyl)-2-phenylquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide has a molecular weight of 2280.77 g/mol, XLogP of 25.44, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-adamantyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-butan-2-yl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-1-phenylisoquinoline;4-(2,2-dimethylpropyl)-2-phenylquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide is sourced from PubChem (CID 161173627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).