5-cyclohexyl-3-phenylisoquinoline;6-cyclohexyl-1-phenylisoquinoline;7-cyclohexyl-1-phenylisoquinoline;4-(4,4-dimethylcyclohexyl)-2-phenylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;tris(2-phenyl-4-spiro[5.5]undecan-3-ylquinoline)

C199H210Ir4N8O8-8 — CID 160634490

IUPAC5-cyclohexyl-3-phenylisoquinoline;6-cyclohexyl-1-phenylisoquinoline;7-cyclohexyl-1-phenylisoquinoline;4-(4,4-dimethylcyclohexyl)-2-phenylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;tris(2-phenyl-4-spiro[5.5]undecan-3-ylquinoline)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)CCC(c2cc(-c3[c-]cccc3)nc3ccccc23)CC1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(C2CCC3(CCCCC3)CC2)c2ccccc2n1.[c-]1ccccc1-c1cc(C2CCC3(CCCCC3)CC2)c2ccccc2n1.[c-]1ccccc1-c1cc(C2CCC3(CCCCC3)CC2)c2ccccc2n1.[c-]1ccccc1-c1cc2c(C3CCCCC3)cccc2cn1.[c-]1ccccc1-c1nccc2cc(C3CCCCC3)ccc12.[c-]1ccccc1-c1nccc2ccc(C3CCCCC3)cc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/3C26H28N.C23H24N.3C21H20N.C15H10N.4C5H8O2.4Ir/c3*1-3-9-21(10-4-1)25-19-23(22-11-5-6-12-24(22)27-25)20-13-17-26(18-14-20)15-7-2-8-16-26;1-23(2)14-12-17(13-15-23)20-16-22(18-8-4-3-5-9-18)24-21-11-7-6-10-19(20)21;1-3-8-16(9-4-1)19-13-7-12-18-15-22-21(14-20(18)19)17-10-5-2-6-11-17;1-3-7-16(8-4-1)19-12-11-17-13-14-22-21(20(17)15-19)18-9-5-2-6-10-18;1-3-7-16(8-4-1)18-11-12-20-19(15-18)13-14-22-21(20)17-9-5-2-6-10-17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;4*1-4(6)3-5(2)7;;;;/h3*1,3-6,9,11-12,19-20H,2,7-8,13-18H2;3-8,10-11,16-17H,12-15H2,1-2H3;2,5-7,10,12-16H,1,3-4,8-9H2;2*2,5-6,9,11-16H,1,3-4,7-8H2;1-7,9-11H;4*3,6H,1-2H3;;;;/q8*-1;;;;;;;;
InChIKeyJZSCGGPCHWIANM-UHFFFAOYSA-N
MW3610.78 g/mol
LogP53.41
Rot. Bonds19

About 5-cyclohexyl-3-phenylisoquinoline;6-cyclohexyl-1-phenylisoquinoline;7-cyclohexyl-1-phenylisoquinoline;4-(4,4-dimethylcyclohexyl)-2-phenylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;tris(2-phenyl-4-spiro[5.5]undecan-3-ylquinoline)

5-cyclohexyl-3-phenylisoquinoline;6-cyclohexyl-1-phenylisoquinoline;7-cyclohexyl-1-phenylisoquinoline;4-(4,4-dimethylcyclohexyl)-2-phenylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;tris(2-phenyl-4-spiro[5.5]undecan-3-ylquinoline) (PubChem CID 160634490) has the molecular formula C199H210Ir4N8O8-8 and a molecular weight of 3610.78 g/mol. Its IUPAC name is 5-cyclohexyl-3-phenylisoquinoline;6-cyclohexyl-1-phenylisoquinoline;7-cyclohexyl-1-phenylisoquinoline;4-(4,4-dimethylcyclohexyl)-2-phenylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;tris(2-phenyl-4-spiro[5.5]undecan-3-ylquinoline).

Molecular Properties

Compound Name5-cyclohexyl-3-phenylisoquinoline;6-cyclohexyl-1-phenylisoquinoline;7-cyclohexyl-1-phenylisoquinoline;4-(4,4-dimethylcyclohexyl)-2-phenylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;tris(2-phenyl-4-spiro[5.5]undecan-3-ylquinoline)
PubChem CID160634490
Molecular FormulaC199H210Ir4N8O8-8
Molecular Weight3610.78 g/mol
Exact Mass3611.48
IUPAC Name5-cyclohexyl-3-phenylisoquinoline;6-cyclohexyl-1-phenylisoquinoline;7-cyclohexyl-1-phenylisoquinoline;4-(4,4-dimethylcyclohexyl)-2-phenylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;tris(2-phenyl-4-spiro[5.5]undecan-3-ylquinoline)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)CCC(c2cc(-c3[c-]cccc3)nc3ccccc23)CC1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(C2CCC3(CCCCC3)CC2)c2ccccc2n1.[c-]1ccccc1-c1cc(C2CCC3(CCCCC3)CC2)c2ccccc2n1.[c-]1ccccc1-c1cc(C2CCC3(CCCCC3)CC2)c2ccccc2n1.[c-]1ccccc1-c1cc2c(C3CCCCC3)cccc2cn1.[c-]1ccccc1-c1nccc2cc(C3CCCCC3)ccc12.[c-]1ccccc1-c1nccc2ccc(C3CCCCC3)cc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/3C26H28N.C23H24N.3C21H20N.C15H10N.4C5H8O2.4Ir/c3*1-3-9-21(10-4-1)25-19-23(22-11-5-6-12-24(22)27-25)20-13-17-26(18-14-20)15-7-2-8-16-26;1-23(2)14-12-17(13-15-23)20-16-22(18-8-4-3-5-9-18)24-21-11-7-6-10-19(20)21;1-3-8-16(9-4-1)19-13-7-12-18-15-22-21(14-20(18)19)17-10-5-2-6-11-17;1-3-7-16(8-4-1)19-12-11-17-13-14-22-21(20(17)15-19)18-9-5-2-6-10-18;1-3-7-16(8-4-1)18-11-12-20-19(15-18)13-14-22-21(20)17-9-5-2-6-10-17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;4*1-4(6)3-5(2)7;;;;/h3*1,3-6,9,11-12,19-20H,2,7-8,13-18H2;3-8,10-11,16-17H,12-15H2,1-2H3;2,5-7,10,12-16H,1,3-4,8-9H2;2*2,5-6,9,11-16H,1,3-4,7-8H2;1-7,9-11H;4*3,6H,1-2H3;;;;/q8*-1;;;;;;;;
InChIKeyJZSCGGPCHWIANM-UHFFFAOYSA-N
XLogP53.41
TPSA252.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms219
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003610.78
LogP ≤ 553.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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 5-cyclohexyl-3-phenylisoquinoline;6-cyclohexyl-1-phenylisoquinoline;7-cyclohexyl-1-phenylisoquinoline;4-(4,4-dimethylcyclohexyl)-2-phenylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;tris(2-phenyl-4-spiro[5.5]undecan-3-ylquinoline) with MolForge

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)naphthalen-2-yl]isoquinoline
CID 156621924
8-cyclopropyl-7,7-dimethyl-6-phenylindeno[2,1-c]quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 167354689
4,5-dimethyl-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-phenylquinoline;2-phenyl-4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine
CID 157152202
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
5-cyclobutyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cycloheptyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cyclohexyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium)
CID 158485270
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;4-hydroxypent-3-en-2-one;bis(iridium);4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine
CID 159047004
bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;2-phenylquinoline
CID 161379115
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 159707573
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);5-methyl-2-phenylquinoline;2-phenyl-1H-naphthalen-1-ide;2-phenylpyridine
CID 160979873
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole
CID 161198840

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-3-phenylisoquinoline;6-cyclohexyl-1-phenylisoquinoline;7-cyclohexyl-1-phenylisoquinoline;4-(4,4-dimethylcyclohexyl)-2-phenylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;tris(2-phenyl-4-spiro[5.5]undecan-3-ylquinoline)?
The IUPAC name of 5-cyclohexyl-3-phenylisoquinoline;6-cyclohexyl-1-phenylisoquinoline;7-cyclohexyl-1-phenylisoquinoline;4-(4,4-dimethylcyclohexyl)-2-phenylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;tris(2-phenyl-4-spiro[5.5]undecan-3-ylquinoline) (CID 160634490) is 5-cyclohexyl-3-phenylisoquinoline;6-cyclohexyl-1-phenylisoquinoline;7-cyclohexyl-1-phenylisoquinoline;4-(4,4-dimethylcyclohexyl)-2-phenylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;tris(2-phenyl-4-spiro[5.5]undecan-3-ylquinoline).
What is the SMILES notation for 5-cyclohexyl-3-phenylisoquinoline;6-cyclohexyl-1-phenylisoquinoline;7-cyclohexyl-1-phenylisoquinoline;4-(4,4-dimethylcyclohexyl)-2-phenylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;tris(2-phenyl-4-spiro[5.5]undecan-3-ylquinoline)?
The canonical SMILES for 5-cyclohexyl-3-phenylisoquinoline;6-cyclohexyl-1-phenylisoquinoline;7-cyclohexyl-1-phenylisoquinoline;4-(4,4-dimethylcyclohexyl)-2-phenylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;tris(2-phenyl-4-spiro[5.5]undecan-3-ylquinoline) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)CCC(c2cc(-c3[c-]cccc3)nc3ccccc23)CC1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(C2CCC3(CCCCC3)CC2)c2ccccc2n1.[c-]1ccccc1-c1cc(C2CCC3(CCCCC3)CC2)c2ccccc2n1.[c-]1ccccc1-c1cc(C2CCC3(CCCCC3)CC2)c2ccccc2n1.[c-]1ccccc1-c1cc2c(C3CCCCC3)cccc2cn1.[c-]1ccccc1-c1nccc2cc(C3CCCCC3)ccc12.[c-]1ccccc1-c1nccc2ccc(C3CCCCC3)cc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 5-cyclohexyl-3-phenylisoquinoline;6-cyclohexyl-1-phenylisoquinoline;7-cyclohexyl-1-phenylisoquinoline;4-(4,4-dimethylcyclohexyl)-2-phenylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;tris(2-phenyl-4-spiro[5.5]undecan-3-ylquinoline)?
The InChIKey is JZSCGGPCHWIANM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H28N.C23H24N.3C21H20N.C15H10N.4C5H8O2.4Ir/c3*1-3-9-21(10-4-1)25-19-23(22-11-5-6-12-24(22)27-25)20-13-17-26(18-14-20)15-7-2-8-16-26;1-23(2)14-12-17(13-15-23)20-16-22(18-8-4-3-5-9-18)24-21-11-7-6-10-19(20)21;1-3-8-16(9-4-1)19-13-7-12-18-15-22-21(14-20(18)19)17-10-5-2-6-11-17;1-3-7-16(8-4-1)19-12-11-17-13-14-22-21(20(17)15-19)18-9-5-2-6-10-18;1-3-7-16(8-4-1)18-11-12-20-19(15-18)13-14-22-21(20)17-9-5-2-6-10-17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;4*1-4(6)3-5(2)7;;;;/h3*1,3-6,9,11-12,19-20H,2,7-8,13-18H2;3-8,10-11,16-17H,12-15H2,1-2H3;2,5-7,10,12-16H,1,3-4,8-9H2;2*2,5-6,9,11-16H,1,3-4,7-8H2;1-7,9-11H;4*3,6H,1-2H3;;;;/q8*-1;;;;;;;;.
What are the key properties of 5-cyclohexyl-3-phenylisoquinoline;6-cyclohexyl-1-phenylisoquinoline;7-cyclohexyl-1-phenylisoquinoline;4-(4,4-dimethylcyclohexyl)-2-phenylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;tris(2-phenyl-4-spiro[5.5]undecan-3-ylquinoline)?
5-cyclohexyl-3-phenylisoquinoline;6-cyclohexyl-1-phenylisoquinoline;7-cyclohexyl-1-phenylisoquinoline;4-(4,4-dimethylcyclohexyl)-2-phenylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;tris(2-phenyl-4-spiro[5.5]undecan-3-ylquinoline) has a molecular weight of 3610.78 g/mol, XLogP of 53.41, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3-phenylisoquinoline;6-cyclohexyl-1-phenylisoquinoline;7-cyclohexyl-1-phenylisoquinoline;4-(4,4-dimethylcyclohexyl)-2-phenylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;tris(2-phenyl-4-spiro[5.5]undecan-3-ylquinoline) is sourced from PubChem (CID 160634490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).