2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one

C145H187F3Ir4N4O8-4 — CID 158726054

IUPAC2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
SMILESCC(C)(C)Cc1ccnc(-c2[c-]c3ccccc3c(C3CCCCC3)c2)c1.CC(C)C(O)=CC(=O)C(F)(F)F.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.Cc1cc(C)c2c(CC3CCCC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1ccnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c1.Cc1ccnc(-c2[c-]c3ccccc3c(C3CCCCC3)c2)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C31H34N.C26H30N.C22H22N.C20H20N.3C13H24O2.C7H9F3O2.4Ir/c1-20-14-21(2)30-25(16-22-10-6-7-11-22)19-28(32-29(30)15-20)24-17-23-12-8-9-13-26(23)27(18-24)31(3,4)5;1-26(2,3)18-19-13-14-27-25(15-19)22-16-21-11-7-8-12-23(21)24(17-22)20-9-5-4-6-10-20;1-16-11-12-23-22(13-16)19-14-18-9-5-6-10-20(18)21(15-19)17-7-3-2-4-8-17;1-14-9-10-21-19(11-14)16-12-15-7-5-6-8-17(15)18(13-16)20(2,3)4;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(2)5(11)3-6(12)7(8,9)10;;;;/h8-9,12-15,18-19,22H,6-7,10-11,16H2,1-5H3;7-8,11-15,17,20H,4-6,9-10,18H2,1-3H3;5-6,9-13,15,17H,2-4,7-8H2,1H3;5-11,13H,1-4H3;3*9-11,14H,5-8H2,1-4H3;3-4,11H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyRBKRZQWYGFSHRQ-UHFFFAOYSA-N
MW2939.97 g/mol
LogP41.02
Rot. Bonds32

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one (PubChem CID 158726054) has the molecular formula C145H187F3Ir4N4O8-4 and a molecular weight of 2939.97 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one.

Molecular Properties

Compound Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
PubChem CID158726054
Molecular FormulaC145H187F3Ir4N4O8-4
Molecular Weight2939.97 g/mol
Exact Mass2941.28
IUPAC Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
SMILESCC(C)(C)Cc1ccnc(-c2[c-]c3ccccc3c(C3CCCCC3)c2)c1.CC(C)C(O)=CC(=O)C(F)(F)F.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.Cc1cc(C)c2c(CC3CCCC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1ccnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c1.Cc1ccnc(-c2[c-]c3ccccc3c(C3CCCCC3)c2)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C31H34N.C26H30N.C22H22N.C20H20N.3C13H24O2.C7H9F3O2.4Ir/c1-20-14-21(2)30-25(16-22-10-6-7-11-22)19-28(32-29(30)15-20)24-17-23-12-8-9-13-26(23)27(18-24)31(3,4)5;1-26(2,3)18-19-13-14-27-25(15-19)22-16-21-11-7-8-12-23(21)24(17-22)20-9-5-4-6-10-20;1-16-11-12-23-22(13-16)19-14-18-9-5-6-10-20(18)21(15-19)17-7-3-2-4-8-17;1-14-9-10-21-19(11-14)16-12-15-7-5-6-8-17(15)18(13-16)20(2,3)4;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(2)5(11)3-6(12)7(8,9)10;;;;/h8-9,12-15,18-19,22H,6-7,10-11,16H2,1-5H3;7-8,11-15,17,20H,4-6,9-10,18H2,1-3H3;5-6,9-13,15,17H,2-4,7-8H2,1H3;5-11,13H,1-4H3;3*9-11,14H,5-8H2,1-4H3;3-4,11H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyRBKRZQWYGFSHRQ-UHFFFAOYSA-N
XLogP41.02
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002939.97
LogP ≤ 541.02
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 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one with MolForge

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Related Compounds

CID 153466574
CID 153466574
CID 153466579
CID 153466579
(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
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
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium
CID 155639265
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639274
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium
CID 155639279
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639281
1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-deuterio-6-propan-2-ylisoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639286
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155639302

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?
The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one (CID 158726054) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one.
What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?
The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one is CC(C)(C)Cc1ccnc(-c2[c-]c3ccccc3c(C3CCCCC3)c2)c1.CC(C)C(O)=CC(=O)C(F)(F)F.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.Cc1cc(C)c2c(CC3CCCC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1ccnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c1.Cc1ccnc(-c2[c-]c3ccccc3c(C3CCCCC3)c2)c1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?
The InChIKey is RBKRZQWYGFSHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N.C26H30N.C22H22N.C20H20N.3C13H24O2.C7H9F3O2.4Ir/c1-20-14-21(2)30-25(16-22-10-6-7-11-22)19-28(32-29(30)15-20)24-17-23-12-8-9-13-26(23)27(18-24)31(3,4)5;1-26(2,3)18-19-13-14-27-25(15-19)22-16-21-11-7-8-12-23(21)24(17-22)20-9-5-4-6-10-20;1-16-11-12-23-22(13-16)19-14-18-9-5-6-10-20(18)21(15-19)17-7-3-2-4-8-17;1-14-9-10-21-19(11-14)16-12-15-7-5-6-8-17(15)18(13-16)20(2,3)4;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(2)5(11)3-6(12)7(8,9)10;;;;/h8-9,12-15,18-19,22H,6-7,10-11,16H2,1-5H3;7-8,11-15,17,20H,4-6,9-10,18H2,1-3H3;5-6,9-13,15,17H,2-4,7-8H2,1H3;5-11,13H,1-4H3;3*9-11,14H,5-8H2,1-4H3;3-4,11H,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one has a molecular weight of 2939.97 g/mol, XLogP of 41.02, 32 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one is sourced from PubChem (CID 158726054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).