1-[3-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;iridium

C63H45F13IrN- — CID 59512886

IUPAC1-[3-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;iridium
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cccc4c(-c5[c-]c(F)cc(-c6cc(-c7cc(C(F)(F)F)cc(C(F)(F)F)c7)cc(-c7cc(C(F)(F)F)cc(C(F)(F)F)c7)c6)c5)nccc34)c2)cc1.[Ir]
InChIInChI=1S/C63H45F13N.Ir/c1-58(2,3)47-14-10-35(11-15-47)37-20-38(36-12-16-48(17-13-36)59(4,5)6)25-45(24-37)54-8-7-9-56-55(54)18-19-77-57(56)46-26-42(31-53(64)32-46)39-21-40(43-27-49(60(65,66)67)33-50(28-43)61(68,69)70)23-41(22-39)44-29-51(62(71,72)73)34-52(30-44)63(74,75)76;/h7-31,33-34H,1-6H3;/q-1;
InChIKeyFRKDWVFBVACNNC-UHFFFAOYSA-N
MW1255.25 g/mol
LogP20.51
Rot. Bonds7

About 1-[3-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;iridium

1-[3-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;iridium (PubChem CID 59512886) has the molecular formula C63H45F13IrN- and a molecular weight of 1255.25 g/mol. Its IUPAC name is 1-[3-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;iridium.

Molecular Properties

Compound Name1-[3-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;iridium
PubChem CID59512886
Molecular FormulaC63H45F13IrN-
Molecular Weight1255.25 g/mol
Exact Mass1255.30
IUPAC Name1-[3-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;iridium
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cccc4c(-c5[c-]c(F)cc(-c6cc(-c7cc(C(F)(F)F)cc(C(F)(F)F)c7)cc(-c7cc(C(F)(F)F)cc(C(F)(F)F)c7)c6)c5)nccc34)c2)cc1.[Ir]
InChIInChI=1S/C63H45F13N.Ir/c1-58(2,3)47-14-10-35(11-15-47)37-20-38(36-12-16-48(17-13-36)59(4,5)6)25-45(24-37)54-8-7-9-56-55(54)18-19-77-57(56)46-26-42(31-53(64)32-46)39-21-40(43-27-49(60(65,66)67)33-50(28-43)61(68,69)70)23-41(22-39)44-29-51(62(71,72)73)34-52(30-44)63(74,75)76;/h7-31,33-34H,1-6H3;/q-1;
InChIKeyFRKDWVFBVACNNC-UHFFFAOYSA-N
XLogP20.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.25
LogP ≤ 520.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[3-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;iridium with MolForge

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Related Compounds

JH-VIII-49
CID 133081964
(3S,8S,9S,10R,13S,14S,17S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 145954767
(3S,5S,8R,9S,10S,13S,14S,17S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 145958492
(3R,5S,8R,9S,10S,13S,14S,17S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 145959610
(3R,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 155326419
2-Azachrysene
CID 9172
1-(4-Biphenylyl)isoquinoline
CID 4246476
1-(p-Tolyl)isoquinoline
CID 4246475
2-[(4-Tert-butyl-2,6-dimethylphenyl)methyl]isoquinolin-2-ium chloride
CID 16278978
6-Fluoro-3-phenyl-4-[3-(trifluoromethyl)phenyl]isoquinoline
CID 44142562
4-(3,5-Difluorophenyl)-6-fluoro-3-phenylisoquinoline
CID 44142563
7-Fluoro-3-phenyl-4-[3-(trifluoromethyl)phenyl]isoquinoline
CID 44142569

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;iridium?
The IUPAC name of 1-[3-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;iridium (CID 59512886) is 1-[3-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;iridium.
What is the SMILES notation for 1-[3-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;iridium?
The canonical SMILES for 1-[3-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;iridium is CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cccc4c(-c5[c-]c(F)cc(-c6cc(-c7cc(C(F)(F)F)cc(C(F)(F)F)c7)cc(-c7cc(C(F)(F)F)cc(C(F)(F)F)c7)c6)c5)nccc34)c2)cc1.[Ir].
What is the InChIKey of 1-[3-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;iridium?
The InChIKey is FRKDWVFBVACNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45F13N.Ir/c1-58(2,3)47-14-10-35(11-15-47)37-20-38(36-12-16-48(17-13-36)59(4,5)6)25-45(24-37)54-8-7-9-56-55(54)18-19-77-57(56)46-26-42(31-53(64)32-46)39-21-40(43-27-49(60(65,66)67)33-50(28-43)61(68,69)70)23-41(22-39)44-29-51(62(71,72)73)34-52(30-44)63(74,75)76;/h7-31,33-34H,1-6H3;/q-1;.
What are the key properties of 1-[3-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;iridium?
1-[3-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;iridium has a molecular weight of 1255.25 g/mol, XLogP of 20.51, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;iridium is sourced from PubChem (CID 59512886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).