1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;4-tert-butyl-1-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluorobenzene-6-id-1-yl)isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;3-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;heptakis(iridium);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline

C150H122F6Ir7N7-7 — CID 157270000

IUPAC1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;4-tert-butyl-1-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluorobenzene-6-id-1-yl)isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;3-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;heptakis(iridium);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
SMILESCC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.CC(C)(C)c1cnc(-c2[c-]ccc(-c3ccccc3)c2)c2ccccc12.CCCCCCc1ccc(-c2cc[c-]c(-c3cc4ccccc4cn3)c2)cc1.CCCCCCc1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.Fc1c[c-]c(-c2cc3ccccc3cn2)c(F)c1.Fc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C27H26N.2C25H22N.C16H9F3N.C15H8F2N.C15H9FN.7Ir/c1-2-3-4-5-9-21-14-16-22(17-15-21)24-11-8-12-25(20-24)27-26-13-7-6-10-23(26)18-19-28-27;1-2-3-4-5-9-21-14-16-22(17-15-21)23-12-8-13-25(18-23)27-19-24-10-6-7-11-26(24)20-28-27;1-25(2,3)22-13-11-18(12-14-22)20-8-6-9-21(17-20)24-23-10-5-4-7-19(23)15-16-26-24;1-25(2,3)23-17-26-24(22-15-8-7-14-21(22)23)20-13-9-12-19(16-20)18-10-5-4-6-11-18;17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;16-12-5-6-13(14(17)8-12)15-7-10-3-1-2-4-11(10)9-18-15;16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15;;;;;;;/h6-8,10-11,13-20H,2-5,9H2,1H3;6-8,10-12,14-20H,2-5,9H2,1H3;4-8,10-17H,1-3H3;4-12,14-17H,1-3H3;1-5,7-10H;1-5,7-9H;1-5,7-10H;;;;;;;/q7*-1;;;;;;;
InChIKeyDKCRBHNETQEVPX-UHFFFAOYSA-N
MW3482.18 g/mol
LogP40.84
Rot. Bonds21

About 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;4-tert-butyl-1-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluorobenzene-6-id-1-yl)isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;3-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;heptakis(iridium);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline

1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;4-tert-butyl-1-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluorobenzene-6-id-1-yl)isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;3-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;heptakis(iridium);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline (PubChem CID 157270000) has the molecular formula C150H122F6Ir7N7-7 and a molecular weight of 3482.18 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;4-tert-butyl-1-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluorobenzene-6-id-1-yl)isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;3-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;heptakis(iridium);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;4-tert-butyl-1-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluorobenzene-6-id-1-yl)isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;3-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;heptakis(iridium);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
PubChem CID157270000
Molecular FormulaC150H122F6Ir7N7-7
Molecular Weight3482.18 g/mol
Exact Mass3485.71
IUPAC Name1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;4-tert-butyl-1-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluorobenzene-6-id-1-yl)isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;3-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;heptakis(iridium);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
SMILESCC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.CC(C)(C)c1cnc(-c2[c-]ccc(-c3ccccc3)c2)c2ccccc12.CCCCCCc1ccc(-c2cc[c-]c(-c3cc4ccccc4cn3)c2)cc1.CCCCCCc1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.Fc1c[c-]c(-c2cc3ccccc3cn2)c(F)c1.Fc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C27H26N.2C25H22N.C16H9F3N.C15H8F2N.C15H9FN.7Ir/c1-2-3-4-5-9-21-14-16-22(17-15-21)24-11-8-12-25(20-24)27-26-13-7-6-10-23(26)18-19-28-27;1-2-3-4-5-9-21-14-16-22(17-15-21)23-12-8-13-25(18-23)27-19-24-10-6-7-11-26(24)20-28-27;1-25(2,3)22-13-11-18(12-14-22)20-8-6-9-21(17-20)24-23-10-5-4-7-19(23)15-16-26-24;1-25(2,3)23-17-26-24(22-15-8-7-14-21(22)23)20-13-9-12-19(16-20)18-10-5-4-6-11-18;17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;16-12-5-6-13(14(17)8-12)15-7-10-3-1-2-4-11(10)9-18-15;16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15;;;;;;;/h6-8,10-11,13-20H,2-5,9H2,1H3;6-8,10-12,14-20H,2-5,9H2,1H3;4-8,10-17H,1-3H3;4-12,14-17H,1-3H3;1-5,7-10H;1-5,7-9H;1-5,7-10H;;;;;;;/q7*-1;;;;;;;
InChIKeyDKCRBHNETQEVPX-UHFFFAOYSA-N
XLogP40.84
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms170
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003482.18
LogP ≤ 540.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;4-tert-butyl-1-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluorobenzene-6-id-1-yl)isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;3-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;heptakis(iridium);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline with MolForge

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Related Compounds

Tris(2-(4-n-hexylphenyl)quinoline))iridium(III)
CID 101136485
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
[Ir(dF[CF3]ppy)2(dtbbpy)]PF6
CID 60160592
Iridium(3+);tris(2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine)
CID 22184120
4-Tert-butyl-2-[3-(4-tert-butyl-2-pyridinyl)-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);cyanide
CID 57660656
4-Tert-butyl-2-[3-(4-tert-butyl-2-pyridinyl)-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)pyridine
CID 57660663
Platinum(2+);3-pyridin-2-yl-6-[2-[5-pyridin-2-yl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]propan-2-yl]-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 57739647
1-(4-Fluorobenzene-6-id-1-yl)isoquinoline;iridium(3+);bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)
CID 58184658
5-Fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+)
CID 58184670
Bis(1-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzene-6-id-1-yl]isoquinoline);iridium(3+);1-(3-methylbenzene-6-id-1-yl)isoquinoline
CID 58233432
2-(2',7'-diphenylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine
CID 58793047
2-(2',7'-dinaphthalen-1-ylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine
CID 58793155

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;4-tert-butyl-1-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluorobenzene-6-id-1-yl)isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;3-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;heptakis(iridium);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The IUPAC name of 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;4-tert-butyl-1-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluorobenzene-6-id-1-yl)isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;3-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;heptakis(iridium);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline (CID 157270000) is 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;4-tert-butyl-1-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluorobenzene-6-id-1-yl)isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;3-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;heptakis(iridium);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline.
What is the SMILES notation for 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;4-tert-butyl-1-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluorobenzene-6-id-1-yl)isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;3-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;heptakis(iridium);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The canonical SMILES for 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;4-tert-butyl-1-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluorobenzene-6-id-1-yl)isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;3-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;heptakis(iridium);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline is CC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.CC(C)(C)c1cnc(-c2[c-]ccc(-c3ccccc3)c2)c2ccccc12.CCCCCCc1ccc(-c2cc[c-]c(-c3cc4ccccc4cn3)c2)cc1.CCCCCCc1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.Fc1c[c-]c(-c2cc3ccccc3cn2)c(F)c1.Fc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;4-tert-butyl-1-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluorobenzene-6-id-1-yl)isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;3-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;heptakis(iridium);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The InChIKey is DKCRBHNETQEVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H26N.2C25H22N.C16H9F3N.C15H8F2N.C15H9FN.7Ir/c1-2-3-4-5-9-21-14-16-22(17-15-21)24-11-8-12-25(20-24)27-26-13-7-6-10-23(26)18-19-28-27;1-2-3-4-5-9-21-14-16-22(17-15-21)23-12-8-13-25(18-23)27-19-24-10-6-7-11-26(24)20-28-27;1-25(2,3)22-13-11-18(12-14-22)20-8-6-9-21(17-20)24-23-10-5-4-7-19(23)15-16-26-24;1-25(2,3)23-17-26-24(22-15-8-7-14-21(22)23)20-13-9-12-19(16-20)18-10-5-4-6-11-18;17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;16-12-5-6-13(14(17)8-12)15-7-10-3-1-2-4-11(10)9-18-15;16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15;;;;;;;/h6-8,10-11,13-20H,2-5,9H2,1H3;6-8,10-12,14-20H,2-5,9H2,1H3;4-8,10-17H,1-3H3;4-12,14-17H,1-3H3;1-5,7-10H;1-5,7-9H;1-5,7-10H;;;;;;;/q7*-1;;;;;;;.
What are the key properties of 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;4-tert-butyl-1-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluorobenzene-6-id-1-yl)isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;3-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;heptakis(iridium);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;4-tert-butyl-1-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluorobenzene-6-id-1-yl)isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;3-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;heptakis(iridium);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline has a molecular weight of 3482.18 g/mol, XLogP of 40.84, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;4-tert-butyl-1-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluorobenzene-6-id-1-yl)isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;3-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;heptakis(iridium);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline is sourced from PubChem (CID 157270000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).