bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline);bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one

C183H239F3Ir4N4O8-4 — CID 158512505

IUPACbis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline);bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
SMILESCC(=O)C=C(C)O.CC(C)C(C(=O)C=C(O)C(C(C)C)C(C)C)C(C)C.CC(C)CC(=O)C=C(O)C(F)(F)F.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.Cc1cc(C)c2c(C3CCC(C)(C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC(C)(C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CCCCC4)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CCCCC4)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C36H42N.2C33H38N.C17H32O2.C15H28O2.C8H11F3O2.C5H8O2.4Ir/c2*1-24-19-25(2)34-30(26-13-17-36(18-14-26)15-9-6-10-16-36)23-32(37-33(34)20-24)28-21-27-11-7-8-12-29(27)31(22-28)35(3,4)5;2*1-21-16-22(2)31-27(23-12-14-33(6,7)15-13-23)20-29(34-30(31)17-21)25-18-24-10-8-9-11-26(24)28(19-25)32(3,4)5;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(6)3-5(2)7;;;;/h2*7-8,11-12,19-20,22-23,26H,6,9-10,13-18H2,1-5H3;2*8-11,16-17,19-20,23H,12-15H2,1-7H3;9-13,16-18H,1-8H3;11,16H,7-10H2,1-6H3;4-5,13H,3H2,1-2H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyAXCIBPYBKQOLMG-UHFFFAOYSA-N
MW3448.81 g/mol
LogP52.80
Rot. Bonds26

About bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline);bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one

bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline);bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one (PubChem CID 158512505) has the molecular formula C183H239F3Ir4N4O8-4 and a molecular weight of 3448.81 g/mol. Its IUPAC name is bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline);bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one.

Molecular Properties

Compound Namebis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline);bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
PubChem CID158512505
Molecular FormulaC183H239F3Ir4N4O8-4
Molecular Weight3448.81 g/mol
Exact Mass3449.69
IUPAC Namebis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline);bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
SMILESCC(=O)C=C(C)O.CC(C)C(C(=O)C=C(O)C(C(C)C)C(C)C)C(C)C.CC(C)CC(=O)C=C(O)C(F)(F)F.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.Cc1cc(C)c2c(C3CCC(C)(C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC(C)(C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CCCCC4)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CCCCC4)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C36H42N.2C33H38N.C17H32O2.C15H28O2.C8H11F3O2.C5H8O2.4Ir/c2*1-24-19-25(2)34-30(26-13-17-36(18-14-26)15-9-6-10-16-36)23-32(37-33(34)20-24)28-21-27-11-7-8-12-29(27)31(22-28)35(3,4)5;2*1-21-16-22(2)31-27(23-12-14-33(6,7)15-13-23)20-29(34-30(31)17-21)25-18-24-10-8-9-11-26(24)28(19-25)32(3,4)5;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(6)3-5(2)7;;;;/h2*7-8,11-12,19-20,22-23,26H,6,9-10,13-18H2,1-5H3;2*8-11,16-17,19-20,23H,12-15H2,1-7H3;9-13,16-18H,1-8H3;11,16H,7-10H2,1-6H3;4-5,13H,3H2,1-2H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyAXCIBPYBKQOLMG-UHFFFAOYSA-N
XLogP52.80
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003448.81
LogP ≤ 552.80
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 bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline);bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-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;iridium
CID 153502207
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-17-(3,3,3-trifluoro-2,2-dimethylpropyl)-4,16-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 153502216
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

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline);bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one?
The IUPAC name of bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline);bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one (CID 158512505) is bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline);bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one.
What is the SMILES notation for bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline);bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one?
The canonical SMILES for bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline);bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one is CC(=O)C=C(C)O.CC(C)C(C(=O)C=C(O)C(C(C)C)C(C)C)C(C)C.CC(C)CC(=O)C=C(O)C(F)(F)F.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.Cc1cc(C)c2c(C3CCC(C)(C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC(C)(C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CCCCC4)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC4(CCCCC4)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline);bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one?
The InChIKey is AXCIBPYBKQOLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H42N.2C33H38N.C17H32O2.C15H28O2.C8H11F3O2.C5H8O2.4Ir/c2*1-24-19-25(2)34-30(26-13-17-36(18-14-26)15-9-6-10-16-36)23-32(37-33(34)20-24)28-21-27-11-7-8-12-29(27)31(22-28)35(3,4)5;2*1-21-16-22(2)31-27(23-12-14-33(6,7)15-13-23)20-29(34-30(31)17-21)25-18-24-10-8-9-11-26(24)28(19-25)32(3,4)5;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(6)3-5(2)7;;;;/h2*7-8,11-12,19-20,22-23,26H,6,9-10,13-18H2,1-5H3;2*8-11,16-17,19-20,23H,12-15H2,1-7H3;9-13,16-18H,1-8H3;11,16H,7-10H2,1-6H3;4-5,13H,3H2,1-2H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline);bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one?
bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline);bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one has a molecular weight of 3448.81 g/mol, XLogP of 52.80, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline);bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one is sourced from PubChem (CID 158512505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).