5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+)

C65H53F6IrN2O4 — CID 135991543

IUPAC5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+)
SMILESC=CC1=C(C=C)[N-]C(c2[c-]cc3c(c2)C(C)(C(F)(F)F)c2ccccc2-3)C=C1.C=CCCc1ccc(-c2[c-]cc3c(c2)C(C)(C(F)(F)F)c2ccccc2-3)nc1.O=C(/C=C(\O)COc1ccc(-c2ccccc2)cc1)CO.[Ir+3]
InChIInChI=1S/C24H18F3N.C24H19F3N.C17H16O4.Ir/c1-4-15-11-13-22(28-21(15)5-2)16-10-12-18-17-8-6-7-9-19(17)23(3,20(18)14-16)24(25,26)27;1-3-4-7-16-10-13-22(28-15-16)17-11-12-19-18-8-5-6-9-20(18)23(2,21(19)14-17)24(25,26)27;18-11-15(19)10-16(20)12-21-17-8-6-14(7-9-17)13-4-2-1-3-5-13;/h4-9,11-14,22H,1-2H2,3H3;3,5-6,8-10,12-15H,1,4,7H2,2H3;1-10,18,20H,11-12H2;/q-2;-1;;+3/b;;16-10-;
InChIKeyHHLDMFBHLQRGOH-NWHGXHGESA-N
MW1232.35 g/mol
LogP16.20
Rot. Bonds13

About 5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+)

5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+) (PubChem CID 135991543) has the molecular formula C65H53F6IrN2O4 and a molecular weight of 1232.35 g/mol. Its IUPAC name is 5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+).

Molecular Properties

Compound Name5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+)
PubChem CID135991543
Molecular FormulaC65H53F6IrN2O4
Molecular Weight1232.35 g/mol
Exact Mass1232.35
IUPAC Name5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+)
SMILESC=CC1=C(C=C)[N-]C(c2[c-]cc3c(c2)C(C)(C(F)(F)F)c2ccccc2-3)C=C1.C=CCCc1ccc(-c2[c-]cc3c(c2)C(C)(C(F)(F)F)c2ccccc2-3)nc1.O=C(/C=C(\O)COc1ccc(-c2ccccc2)cc1)CO.[Ir+3]
InChIInChI=1S/C24H18F3N.C24H19F3N.C17H16O4.Ir/c1-4-15-11-13-22(28-21(15)5-2)16-10-12-18-17-8-6-7-9-19(17)23(3,20(18)14-16)24(25,26)27;1-3-4-7-16-10-13-22(28-15-16)17-11-12-19-18-8-5-6-9-20(18)23(2,21(19)14-17)24(25,26)27;18-11-15(19)10-16(20)12-21-17-8-6-14(7-9-17)13-4-2-1-3-5-13;/h4-9,11-14,22H,1-2H2,3H3;3,5-6,8-10,12-15H,1,4,7H2,2H3;1-10,18,20H,11-12H2;/q-2;-1;;+3/b;;16-10-;
InChIKeyHHLDMFBHLQRGOH-NWHGXHGESA-N
XLogP16.20
TPSA93.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001232.35
LogP ≤ 516.20
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+)?
The IUPAC name of 5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+) (CID 135991543) is 5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+).
What is the SMILES notation for 5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+)?
The canonical SMILES for 5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+) is C=CC1=C(C=C)[N-]C(c2[c-]cc3c(c2)C(C)(C(F)(F)F)c2ccccc2-3)C=C1.C=CCCc1ccc(-c2[c-]cc3c(c2)C(C)(C(F)(F)F)c2ccccc2-3)nc1.O=C(/C=C(\O)COc1ccc(-c2ccccc2)cc1)CO.[Ir+3].
What is the InChIKey of 5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+)?
The InChIKey is HHLDMFBHLQRGOH-NWHGXHGESA-N. The full InChI is InChI=1S/C24H18F3N.C24H19F3N.C17H16O4.Ir/c1-4-15-11-13-22(28-21(15)5-2)16-10-12-18-17-8-6-7-9-19(17)23(3,20(18)14-16)24(25,26)27;1-3-4-7-16-10-13-22(28-15-16)17-11-12-19-18-8-5-6-9-20(18)23(2,21(19)14-17)24(25,26)27;18-11-15(19)10-16(20)12-21-17-8-6-14(7-9-17)13-4-2-1-3-5-13;/h4-9,11-14,22H,1-2H2,3H3;3,5-6,8-10,12-15H,1,4,7H2,2H3;1-10,18,20H,11-12H2;/q-2;-1;;+3/b;;16-10-;.
What are the key properties of 5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+)?
5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+) has a molecular weight of 1232.35 g/mol, XLogP of 16.20, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+) is sourced from PubChem (CID 135991543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).