4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;iridium

C74H71F3IrNO- — CID 59512855

IUPAC4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;iridium
SMILESCC(C)(C)c1ccc(C2=CC(c3cc(-c4cc(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4)cc(-c4cnc(-c5[c-]cc(OC(F)(F)F)cc5)c5ccccc45)c3)=CC(c3ccc(C(C)(C)C)cc3)C2)cc1.[Ir]
InChIInChI=1S/C74H71F3NO.Ir/c1-70(2,3)61-27-17-47(18-28-61)52-37-53(48-19-29-62(30-20-48)71(4,5)6)40-56(39-52)58-43-59(45-60(44-58)68-46-78-69(67-16-14-13-15-66(67)68)51-25-35-65(36-26-51)79-74(75,76)77)57-41-54(49-21-31-63(32-22-49)72(7,8)9)38-55(42-57)50-23-33-64(34-24-50)73(10,11)12;/h13-25,27-37,39-46,54H,38H2,1-12H3;/q-1;
InChIKeyDWZZPUQJHFDMEV-UHFFFAOYSA-N
MW1239.60 g/mol
LogP21.11
Rot. Bonds9

About 4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;iridium

4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;iridium (PubChem CID 59512855) has the molecular formula C74H71F3IrNO- and a molecular weight of 1239.60 g/mol. Its IUPAC name is 4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;iridium.

Molecular Properties

Compound Name4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;iridium
PubChem CID59512855
Molecular FormulaC74H71F3IrNO-
Molecular Weight1239.60 g/mol
Exact Mass1239.51
IUPAC Name4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;iridium
SMILESCC(C)(C)c1ccc(C2=CC(c3cc(-c4cc(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4)cc(-c4cnc(-c5[c-]cc(OC(F)(F)F)cc5)c5ccccc45)c3)=CC(c3ccc(C(C)(C)C)cc3)C2)cc1.[Ir]
InChIInChI=1S/C74H71F3NO.Ir/c1-70(2,3)61-27-17-47(18-28-61)52-37-53(48-19-29-62(30-20-48)71(4,5)6)40-56(39-52)58-43-59(45-60(44-58)68-46-78-69(67-16-14-13-15-66(67)68)51-25-35-65(36-26-51)79-74(75,76)77)57-41-54(49-21-31-63(32-22-49)72(7,8)9)38-55(42-57)50-23-33-64(34-24-50)73(10,11)12;/h13-25,27-37,39-46,54H,38H2,1-12H3;/q-1;
InChIKeyDWZZPUQJHFDMEV-UHFFFAOYSA-N
XLogP21.11
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.60
LogP ≤ 521.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;iridium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;iridium?
The IUPAC name of 4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;iridium (CID 59512855) is 4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;iridium.
What is the SMILES notation for 4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;iridium?
The canonical SMILES for 4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;iridium is CC(C)(C)c1ccc(C2=CC(c3cc(-c4cc(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4)cc(-c4cnc(-c5[c-]cc(OC(F)(F)F)cc5)c5ccccc45)c3)=CC(c3ccc(C(C)(C)C)cc3)C2)cc1.[Ir].
What is the InChIKey of 4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;iridium?
The InChIKey is DWZZPUQJHFDMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H71F3NO.Ir/c1-70(2,3)61-27-17-47(18-28-61)52-37-53(48-19-29-62(30-20-48)71(4,5)6)40-56(39-52)58-43-59(45-60(44-58)68-46-78-69(67-16-14-13-15-66(67)68)51-25-35-65(36-26-51)79-74(75,76)77)57-41-54(49-21-31-63(32-22-49)72(7,8)9)38-55(42-57)50-23-33-64(34-24-50)73(10,11)12;/h13-25,27-37,39-46,54H,38H2,1-12H3;/q-1;.
What are the key properties of 4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;iridium?
4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;iridium has a molecular weight of 1239.60 g/mol, XLogP of 21.11, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;iridium is sourced from PubChem (CID 59512855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).