1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-8-(4,4-dimethylcyclohexyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;pentakis(iridium)

C196H245F3Ir5N9O10-5 — CID 162036085

IUPAC1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-8-(4,4-dimethylcyclohexyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;pentakis(iridium)
SMILESCC(C)(C)Cc1cccc2c1ccc1ccnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2nc(C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2nc(C4CCC(C)(C)CC4)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2nc(CC(C)(C)C(F)(F)F)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2nc(CC(C)(C)C)ccc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C32H32N.C28H29N2.C25H22F3N2.C25H25N2.C21H17N2.5C13H24O2.5Ir/c1-31(2,3)20-23-11-9-13-27-25(23)15-14-21-16-17-33-30(29(21)27)24-18-22-10-7-8-12-26(22)28(19-24)32(4,5)6;1-18-15-19(2)17-21(16-18)27-24-6-8-26-23(22(24)11-14-29-27)5-7-25(30-26)20-9-12-28(3,4)13-10-20;1-15-11-16(2)13-17(12-15)23-21-7-8-22-20(19(21)9-10-29-23)6-5-18(30-22)14-24(3,4)25(26,27)28;1-16-12-17(2)14-18(13-16)24-22-8-9-23-21(20(22)10-11-26-24)7-6-19(27-23)15-25(3,4)5;1-13-10-14(2)12-16(11-13)21-19-6-7-20-18(5-4-15(3)23-20)17(19)8-9-22-21;5*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;;/h7-17,19H,20H2,1-6H3;5-8,11,14-16,20H,9-10,12-13H2,1-4H3;5-12H,14H2,1-4H3;6-13H,15H2,1-5H3;4-11H,1-3H3;5*9-11,14H,5-8H2,1-4H3;;;;;/q5*-1;;;;;;;;;;
InChIKeySWGYCWUQIDHZTF-UHFFFAOYSA-N
MW3905.25 g/mol
LogP54.41
Rot. Bonds45

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-8-(4,4-dimethylcyclohexyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;pentakis(iridium)

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-8-(4,4-dimethylcyclohexyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;pentakis(iridium) (PubChem CID 162036085) has the molecular formula C196H245F3Ir5N9O10-5 and a molecular weight of 3905.25 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-8-(4,4-dimethylcyclohexyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;pentakis(iridium).

Molecular Properties

Compound Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-8-(4,4-dimethylcyclohexyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;pentakis(iridium)
PubChem CID162036085
Molecular FormulaC196H245F3Ir5N9O10-5
Molecular Weight3905.25 g/mol
Exact Mass3906.71
IUPAC Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-8-(4,4-dimethylcyclohexyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;pentakis(iridium)
SMILESCC(C)(C)Cc1cccc2c1ccc1ccnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2nc(C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2nc(C4CCC(C)(C)CC4)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2nc(CC(C)(C)C(F)(F)F)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2nc(CC(C)(C)C)ccc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C32H32N.C28H29N2.C25H22F3N2.C25H25N2.C21H17N2.5C13H24O2.5Ir/c1-31(2,3)20-23-11-9-13-27-25(23)15-14-21-16-17-33-30(29(21)27)24-18-22-10-7-8-12-26(22)28(19-24)32(4,5)6;1-18-15-19(2)17-21(16-18)27-24-6-8-26-23(22(24)11-14-29-27)5-7-25(30-26)20-9-12-28(3,4)13-10-20;1-15-11-16(2)13-17(12-15)23-21-7-8-22-20(19(21)9-10-29-23)6-5-18(30-22)14-24(3,4)25(26,27)28;1-16-12-17(2)14-18(13-16)24-22-8-9-23-21(20(22)10-11-26-24)7-6-19(27-23)15-25(3,4)5;1-13-10-14(2)12-16(11-13)21-19-6-7-20-18(5-4-15(3)23-20)17(19)8-9-22-21;5*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;;/h7-17,19H,20H2,1-6H3;5-8,11,14-16,20H,9-10,12-13H2,1-4H3;5-12H,14H2,1-4H3;6-13H,15H2,1-5H3;4-11H,1-3H3;5*9-11,14H,5-8H2,1-4H3;;;;;/q5*-1;;;;;;;;;;
InChIKeySWGYCWUQIDHZTF-UHFFFAOYSA-N
XLogP54.41
TPSA302.51 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds45
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003905.25
LogP ≤ 554.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-8-(4,4-dimethylcyclohexyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;pentakis(iridium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-8-(4,4-dimethylcyclohexyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;pentakis(iridium)?
The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-8-(4,4-dimethylcyclohexyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;pentakis(iridium) (CID 162036085) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-8-(4,4-dimethylcyclohexyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;pentakis(iridium).
What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-8-(4,4-dimethylcyclohexyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;pentakis(iridium)?
The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-8-(4,4-dimethylcyclohexyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;pentakis(iridium) is CC(C)(C)Cc1cccc2c1ccc1ccnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2nc(C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2nc(C4CCC(C)(C)CC4)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2nc(CC(C)(C)C(F)(F)F)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2nc(CC(C)(C)C)ccc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-8-(4,4-dimethylcyclohexyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;pentakis(iridium)?
The InChIKey is SWGYCWUQIDHZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N.C28H29N2.C25H22F3N2.C25H25N2.C21H17N2.5C13H24O2.5Ir/c1-31(2,3)20-23-11-9-13-27-25(23)15-14-21-16-17-33-30(29(21)27)24-18-22-10-7-8-12-26(22)28(19-24)32(4,5)6;1-18-15-19(2)17-21(16-18)27-24-6-8-26-23(22(24)11-14-29-27)5-7-25(30-26)20-9-12-28(3,4)13-10-20;1-15-11-16(2)13-17(12-15)23-21-7-8-22-20(19(21)9-10-29-23)6-5-18(30-22)14-24(3,4)25(26,27)28;1-16-12-17(2)14-18(13-16)24-22-8-9-23-21(20(22)10-11-26-24)7-6-19(27-23)15-25(3,4)5;1-13-10-14(2)12-16(11-13)21-19-6-7-20-18(5-4-15(3)23-20)17(19)8-9-22-21;5*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;;/h7-17,19H,20H2,1-6H3;5-8,11,14-16,20H,9-10,12-13H2,1-4H3;5-12H,14H2,1-4H3;6-13H,15H2,1-5H3;4-11H,1-3H3;5*9-11,14H,5-8H2,1-4H3;;;;;/q5*-1;;;;;;;;;;.
What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-8-(4,4-dimethylcyclohexyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;pentakis(iridium)?
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-8-(4,4-dimethylcyclohexyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;pentakis(iridium) has a molecular weight of 3905.25 g/mol, XLogP of 54.41, 45 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-8-(4,4-dimethylcyclohexyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-3,7-phenanthroline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,7-phenanthroline;pentakis(iridium) is sourced from PubChem (CID 162036085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).