(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,9,9-tetramethyl-6,6a,7,8-tetrahydro-5H-phenalen-2-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium)

C108H105Ir2N7O6-2 — CID 159454028

IUPAC(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,9,9-tetramethyl-6,6a,7,8-tetrahydro-5H-phenalen-2-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium)
SMILESCC(=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.[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCC4CCC3(C)C)OC(C(C)(C)C)=C1.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(C)C)cc2)=C1.[Ir].[Ir]
InChIInChI=1S/C31H36N2O.2C24H18N.C19H17N3O.2C5H8O2.2Ir/c1-29(2,3)27-18-22(26(19-32)33-8)17-23(34-27)10-9-20-15-24-28-21(11-13-30(24,4)5)12-14-31(6,7)25(28)16-20;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;1-24(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;1-14-11-16(19(13-20)21-2)12-18(23-14)10-7-15-5-8-17(9-6-15)22(3)4;2*1-4(6)3-5(2)7;;/h9-10,15-18,21H,11-14H2,1-7H3;2*3-10,12-15H,1-2H3;5-12H,1,3-4H3;2*3,6H,1-2H3;;/q;2*-1;;;;;/b10-9+,26-22-;;;10-7+,19-16+;;;;
InChIKeyYNNSTKVGXVPQQL-XSWCBLSRSA-N
MW1981.50 g/mol
LogP26.83
Rot. Bonds9

About (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,9,9-tetramethyl-6,6a,7,8-tetrahydro-5H-phenalen-2-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium)

(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,9,9-tetramethyl-6,6a,7,8-tetrahydro-5H-phenalen-2-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium) (PubChem CID 159454028) has the molecular formula C108H105Ir2N7O6-2 and a molecular weight of 1981.50 g/mol. Its IUPAC name is (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,9,9-tetramethyl-6,6a,7,8-tetrahydro-5H-phenalen-2-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium).

Molecular Properties

Compound Name(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,9,9-tetramethyl-6,6a,7,8-tetrahydro-5H-phenalen-2-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium)
PubChem CID159454028
Molecular FormulaC108H105Ir2N7O6-2
Molecular Weight1981.50 g/mol
Exact Mass1981.74
IUPAC Name(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,9,9-tetramethyl-6,6a,7,8-tetrahydro-5H-phenalen-2-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium)
SMILESCC(=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.[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCC4CCC3(C)C)OC(C(C)(C)C)=C1.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(C)C)cc2)=C1.[Ir].[Ir]
InChIInChI=1S/C31H36N2O.2C24H18N.C19H17N3O.2C5H8O2.2Ir/c1-29(2,3)27-18-22(26(19-32)33-8)17-23(34-27)10-9-20-15-24-28-21(11-13-30(24,4)5)12-14-31(6,7)25(28)16-20;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;1-24(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;1-14-11-16(19(13-20)21-2)12-18(23-14)10-7-15-5-8-17(9-6-15)22(3)4;2*1-4(6)3-5(2)7;;/h9-10,15-18,21H,11-14H2,1-7H3;2*3-10,12-15H,1-2H3;5-12H,1,3-4H3;2*3,6H,1-2H3;;/q;2*-1;;;;;/b10-9+,26-22-;;;10-7+,19-16+;;;;
InChIKeyYNNSTKVGXVPQQL-XSWCBLSRSA-N
XLogP26.83
TPSA178.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001981.50
LogP ≤ 526.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,9,9-tetramethyl-6,6a,7,8-tetrahydro-5H-phenalen-2-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium) with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,9,9-tetramethyl-6,6a,7,8-tetrahydro-5H-phenalen-2-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium)?
The IUPAC name of (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,9,9-tetramethyl-6,6a,7,8-tetrahydro-5H-phenalen-2-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium) (CID 159454028) is (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,9,9-tetramethyl-6,6a,7,8-tetrahydro-5H-phenalen-2-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium).
What is the SMILES notation for (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,9,9-tetramethyl-6,6a,7,8-tetrahydro-5H-phenalen-2-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium)?
The canonical SMILES for (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,9,9-tetramethyl-6,6a,7,8-tetrahydro-5H-phenalen-2-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium) is 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.[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCC4CCC3(C)C)OC(C(C)(C)C)=C1.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(C)C)cc2)=C1.[Ir].[Ir].
What is the InChIKey of (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,9,9-tetramethyl-6,6a,7,8-tetrahydro-5H-phenalen-2-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium)?
The InChIKey is YNNSTKVGXVPQQL-XSWCBLSRSA-N. The full InChI is InChI=1S/C31H36N2O.2C24H18N.C19H17N3O.2C5H8O2.2Ir/c1-29(2,3)27-18-22(26(19-32)33-8)17-23(34-27)10-9-20-15-24-28-21(11-13-30(24,4)5)12-14-31(6,7)25(28)16-20;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;1-24(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;1-14-11-16(19(13-20)21-2)12-18(23-14)10-7-15-5-8-17(9-6-15)22(3)4;2*1-4(6)3-5(2)7;;/h9-10,15-18,21H,11-14H2,1-7H3;2*3-10,12-15H,1-2H3;5-12H,1,3-4H3;2*3,6H,1-2H3;;/q;2*-1;;;;;/b10-9+,26-22-;;;10-7+,19-16+;;;;.
What are the key properties of (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,9,9-tetramethyl-6,6a,7,8-tetrahydro-5H-phenalen-2-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium)?
(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,9,9-tetramethyl-6,6a,7,8-tetrahydro-5H-phenalen-2-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium) has a molecular weight of 1981.50 g/mol, XLogP of 26.83, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,9,9-tetramethyl-6,6a,7,8-tetrahydro-5H-phenalen-2-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium) is sourced from PubChem (CID 159454028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).