2,4-bis(4-tert-butylphenyl)-6-[4-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-4-methyl-3-pyridinyl]phenyl]-1,3,5-triazine;iridium

C48H49F2IrN4- — CID 140826706

IUPAC2,4-bis(4-tert-butylphenyl)-6-[4-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-4-methyl-3-pyridinyl]phenyl]-1,3,5-triazine;iridium
SMILESCc1cc(-c2[c-]cc3c(c2)C(C)(C)C(F)(F)C3(C)C)ncc1-c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1.[Ir]
InChIInChI=1S/C48H49F2N4.Ir/c1-29-26-40(34-20-25-38-39(27-34)47(10,11)48(49,50)46(38,8)9)51-28-37(29)30-12-14-31(15-13-30)41-52-42(32-16-21-35(22-17-32)44(2,3)4)54-43(53-41)33-18-23-36(24-19-33)45(5,6)7;/h12-19,21-28H,1-11H3;/q-1;
InChIKeyHVIIPWDYWKOLMR-UHFFFAOYSA-N
MW912.16 g/mol
LogP12.51
Rot. Bonds5

About 2,4-bis(4-tert-butylphenyl)-6-[4-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-4-methyl-3-pyridinyl]phenyl]-1,3,5-triazine;iridium

2,4-bis(4-tert-butylphenyl)-6-[4-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-4-methyl-3-pyridinyl]phenyl]-1,3,5-triazine;iridium (PubChem CID 140826706) has the molecular formula C48H49F2IrN4- and a molecular weight of 912.16 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-[4-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-4-methyl-3-pyridinyl]phenyl]-1,3,5-triazine;iridium.

Molecular Properties

Compound Name2,4-bis(4-tert-butylphenyl)-6-[4-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-4-methyl-3-pyridinyl]phenyl]-1,3,5-triazine;iridium
PubChem CID140826706
Molecular FormulaC48H49F2IrN4-
Molecular Weight912.16 g/mol
Exact Mass912.36
IUPAC Name2,4-bis(4-tert-butylphenyl)-6-[4-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-4-methyl-3-pyridinyl]phenyl]-1,3,5-triazine;iridium
SMILESCc1cc(-c2[c-]cc3c(c2)C(C)(C)C(F)(F)C3(C)C)ncc1-c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1.[Ir]
InChIInChI=1S/C48H49F2N4.Ir/c1-29-26-40(34-20-25-38-39(27-34)47(10,11)48(49,50)46(38,8)9)51-28-37(29)30-12-14-31(15-13-30)41-52-42(32-16-21-35(22-17-32)44(2,3)4)54-43(53-41)33-18-23-36(24-19-33)45(5,6)7;/h12-19,21-28H,1-11H3;/q-1;
InChIKeyHVIIPWDYWKOLMR-UHFFFAOYSA-N
XLogP12.51
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.16
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[4-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-4-methyl-3-pyridinyl]phenyl]-1,3,5-triazine;iridium?
The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[4-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-4-methyl-3-pyridinyl]phenyl]-1,3,5-triazine;iridium (CID 140826706) is 2,4-bis(4-tert-butylphenyl)-6-[4-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-4-methyl-3-pyridinyl]phenyl]-1,3,5-triazine;iridium.
What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-[4-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-4-methyl-3-pyridinyl]phenyl]-1,3,5-triazine;iridium?
The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-[4-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-4-methyl-3-pyridinyl]phenyl]-1,3,5-triazine;iridium is Cc1cc(-c2[c-]cc3c(c2)C(C)(C)C(F)(F)C3(C)C)ncc1-c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1.[Ir].
What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-[4-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-4-methyl-3-pyridinyl]phenyl]-1,3,5-triazine;iridium?
The InChIKey is HVIIPWDYWKOLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49F2N4.Ir/c1-29-26-40(34-20-25-38-39(27-34)47(10,11)48(49,50)46(38,8)9)51-28-37(29)30-12-14-31(15-13-30)41-52-42(32-16-21-35(22-17-32)44(2,3)4)54-43(53-41)33-18-23-36(24-19-33)45(5,6)7;/h12-19,21-28H,1-11H3;/q-1;.
What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-[4-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-4-methyl-3-pyridinyl]phenyl]-1,3,5-triazine;iridium?
2,4-bis(4-tert-butylphenyl)-6-[4-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-4-methyl-3-pyridinyl]phenyl]-1,3,5-triazine;iridium has a molecular weight of 912.16 g/mol, XLogP of 12.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-tert-butylphenyl)-6-[4-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-4-methyl-3-pyridinyl]phenyl]-1,3,5-triazine;iridium is sourced from PubChem (CID 140826706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).