tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline);5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one

C181H225F9Ir4N4O8-4 — CID 158557787

IUPACtetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline);5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
SMILESCC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(F)(F)F.CC(C)C(=O)C=C(O)C(F)(F)F.CCC(CC)C(=O)C=C(O)C(F)(F)F.Cc1cc(C)c2c(C3CCC4(CC3)CCC(C)(C)CC4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CC3)CCC(C)(C)CC4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CC3)CCC(C)(C)CC4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CC3)CCC(C)(C)CC4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C38H46N.C9H13F3O2.C8H11F3O2.C7H9F3O2.C5H8O2.4Ir/c4*1-25-20-26(2)35-31(27-12-14-38(15-13-27)18-16-37(6,7)17-19-38)24-33(39-34(35)21-25)29-22-28-10-8-9-11-30(28)32(23-29)36(3,4)5;1-3-6(4-2)7(13)5-8(14)9(10,11)12;1-7(2,3)5(12)4-6(13)8(9,10)11;1-4(2)5(11)3-6(12)7(8,9)10;1-4(6)3-5(2)7;;;;/h4*8-11,20-21,23-24,27H,12-19H2,1-7H3;5-6,14H,3-4H2,1-2H3;4,13H,1-3H3;3-4,12H,1-2H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyPUOUYJCIAPGJNR-UHFFFAOYSA-N
MW3524.66 g/mol
LogP52.90
Rot. Bonds16

About tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline);5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one

tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline);5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one (PubChem CID 158557787) has the molecular formula C181H225F9Ir4N4O8-4 and a molecular weight of 3524.66 g/mol. Its IUPAC name is tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline);5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one.

Molecular Properties

Compound Nametetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline);5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
PubChem CID158557787
Molecular FormulaC181H225F9Ir4N4O8-4
Molecular Weight3524.66 g/mol
Exact Mass3525.57
IUPAC Nametetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline);5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
SMILESCC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(F)(F)F.CC(C)C(=O)C=C(O)C(F)(F)F.CCC(CC)C(=O)C=C(O)C(F)(F)F.Cc1cc(C)c2c(C3CCC4(CC3)CCC(C)(C)CC4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CC3)CCC(C)(C)CC4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CC3)CCC(C)(C)CC4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CC3)CCC(C)(C)CC4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C38H46N.C9H13F3O2.C8H11F3O2.C7H9F3O2.C5H8O2.4Ir/c4*1-25-20-26(2)35-31(27-12-14-38(15-13-27)18-16-37(6,7)17-19-38)24-33(39-34(35)21-25)29-22-28-10-8-9-11-30(28)32(23-29)36(3,4)5;1-3-6(4-2)7(13)5-8(14)9(10,11)12;1-7(2,3)5(12)4-6(13)8(9,10)11;1-4(2)5(11)3-6(12)7(8,9)10;1-4(6)3-5(2)7;;;;/h4*8-11,20-21,23-24,27H,12-19H2,1-7H3;5-6,14H,3-4H2,1-2H3;4,13H,1-3H3;3-4,12H,1-2H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyPUOUYJCIAPGJNR-UHFFFAOYSA-N
XLogP52.90
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003524.66
LogP ≤ 552.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}

Analyze tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline);5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 153484537
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 153484543
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
CID 153484554
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
CID 153484560
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 153484584
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(3,3,3-trifluoropropyl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484622
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one
CID 153484626
5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-13-(3,3,3-trifluoro-2,2-dimethylpropyl)-4,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153502227
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-17-(3,3,3-trifluoro-2,2-dimethylpropyl)-5,16-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6,8,10(20),11(19),12,14,16-decaene;iridium
CID 153502235
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-17-(3,3,3-trifluoro-2,2-dimethylpropyl)-5,16-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6,8,10(20),11(19),12,14,16-decaene;iridium
CID 153502237
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-(3,3,3-trifluoro-2,2-dimethylpropyl)-5,16-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6,8,10(20),11(19),12,14,16-decaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153502248
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
CID 154599248

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline);5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
The IUPAC name of tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline);5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one (CID 158557787) is tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline);5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one.
What is the SMILES notation for tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline);5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
The canonical SMILES for tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline);5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one is CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(F)(F)F.CC(C)C(=O)C=C(O)C(F)(F)F.CCC(CC)C(=O)C=C(O)C(F)(F)F.Cc1cc(C)c2c(C3CCC4(CC3)CCC(C)(C)CC4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CC3)CCC(C)(C)CC4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CC3)CCC(C)(C)CC4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CC3)CCC(C)(C)CC4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline);5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
The InChIKey is PUOUYJCIAPGJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C38H46N.C9H13F3O2.C8H11F3O2.C7H9F3O2.C5H8O2.4Ir/c4*1-25-20-26(2)35-31(27-12-14-38(15-13-27)18-16-37(6,7)17-19-38)24-33(39-34(35)21-25)29-22-28-10-8-9-11-30(28)32(23-29)36(3,4)5;1-3-6(4-2)7(13)5-8(14)9(10,11)12;1-7(2,3)5(12)4-6(13)8(9,10)11;1-4(2)5(11)3-6(12)7(8,9)10;1-4(6)3-5(2)7;;;;/h4*8-11,20-21,23-24,27H,12-19H2,1-7H3;5-6,14H,3-4H2,1-2H3;4,13H,1-3H3;3-4,12H,1-2H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline);5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline);5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one has a molecular weight of 3524.66 g/mol, XLogP of 52.90, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline);5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one is sourced from PubChem (CID 158557787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).