2,4-bis(4-tert-butylphenyl)-6-[6-[9,9-dihexyl-7-(2-methylphenyl)-3H-fluoren-3-id-2-yl]-3-pyridinyl]-1,3,5-triazine;4,6-bis(4-tert-butylphenyl)-2-[6-(9-heptyl-7-hexyl-9-pyridin-4-yl-3H-fluoren-3-id-2-yl)-3-pyridinyl]pyrimidine;bis(iridium)

C120H134Ir2N8-2 — CID 157332569

IUPAC2,4-bis(4-tert-butylphenyl)-6-[6-[9,9-dihexyl-7-(2-methylphenyl)-3H-fluoren-3-id-2-yl]-3-pyridinyl]-1,3,5-triazine;4,6-bis(4-tert-butylphenyl)-2-[6-(9-heptyl-7-hexyl-9-pyridin-4-yl-3H-fluoren-3-id-2-yl)-3-pyridinyl]pyrimidine;bis(iridium)
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4nc(-c5ccc(C(C)(C)C)cc5)nc(-c5ccc(C(C)(C)C)cc5)n4)cn3)[c-]cc2-c2ccc(-c3ccccc3C)cc21.CCCCCCCC1(c2ccncc2)c2cc(-c3ccc(-c4nc(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)n4)cn3)[c-]cc2-c2ccc(CCCCCC)cc21.[Ir].[Ir]
InChIInChI=1S/2C60H67N4.2Ir/c1-10-12-14-18-36-60(37-19-15-13-11-2)52-38-44(49-21-17-16-20-41(49)3)26-33-50(52)51-34-27-45(39-53(51)60)54-35-28-46(40-61-54)57-63-55(42-22-29-47(30-23-42)58(4,5)6)62-56(64-57)43-24-31-48(32-25-43)59(7,8)9;1-9-11-13-15-17-35-60(49-33-36-61-37-34-49)52-38-42(18-16-14-12-10-2)19-30-50(52)51-31-24-45(39-53(51)60)54-32-25-46(41-62-54)57-63-55(43-20-26-47(27-21-43)58(3,4)5)40-56(64-57)44-22-28-48(29-23-44)59(6,7)8;;/h16-17,20-26,28-35,38-40H,10-15,18-19,36-37H2,1-9H3;19-23,25-34,36-41H,9-18,35H2,1-8H3;;/q2*-1;;
InChIKeyHXXTWAXJZDFONM-UHFFFAOYSA-N
MW2072.88 g/mol
LogP32.64
Rot. Bonds31

About 2,4-bis(4-tert-butylphenyl)-6-[6-[9,9-dihexyl-7-(2-methylphenyl)-3H-fluoren-3-id-2-yl]-3-pyridinyl]-1,3,5-triazine;4,6-bis(4-tert-butylphenyl)-2-[6-(9-heptyl-7-hexyl-9-pyridin-4-yl-3H-fluoren-3-id-2-yl)-3-pyridinyl]pyrimidine;bis(iridium)

2,4-bis(4-tert-butylphenyl)-6-[6-[9,9-dihexyl-7-(2-methylphenyl)-3H-fluoren-3-id-2-yl]-3-pyridinyl]-1,3,5-triazine;4,6-bis(4-tert-butylphenyl)-2-[6-(9-heptyl-7-hexyl-9-pyridin-4-yl-3H-fluoren-3-id-2-yl)-3-pyridinyl]pyrimidine;bis(iridium) (PubChem CID 157332569) has the molecular formula C120H134Ir2N8-2 and a molecular weight of 2072.88 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-[6-[9,9-dihexyl-7-(2-methylphenyl)-3H-fluoren-3-id-2-yl]-3-pyridinyl]-1,3,5-triazine;4,6-bis(4-tert-butylphenyl)-2-[6-(9-heptyl-7-hexyl-9-pyridin-4-yl-3H-fluoren-3-id-2-yl)-3-pyridinyl]pyrimidine;bis(iridium).

Molecular Properties

Compound Name2,4-bis(4-tert-butylphenyl)-6-[6-[9,9-dihexyl-7-(2-methylphenyl)-3H-fluoren-3-id-2-yl]-3-pyridinyl]-1,3,5-triazine;4,6-bis(4-tert-butylphenyl)-2-[6-(9-heptyl-7-hexyl-9-pyridin-4-yl-3H-fluoren-3-id-2-yl)-3-pyridinyl]pyrimidine;bis(iridium)
PubChem CID157332569
Molecular FormulaC120H134Ir2N8-2
Molecular Weight2072.88 g/mol
Exact Mass2073.00
IUPAC Name2,4-bis(4-tert-butylphenyl)-6-[6-[9,9-dihexyl-7-(2-methylphenyl)-3H-fluoren-3-id-2-yl]-3-pyridinyl]-1,3,5-triazine;4,6-bis(4-tert-butylphenyl)-2-[6-(9-heptyl-7-hexyl-9-pyridin-4-yl-3H-fluoren-3-id-2-yl)-3-pyridinyl]pyrimidine;bis(iridium)
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4nc(-c5ccc(C(C)(C)C)cc5)nc(-c5ccc(C(C)(C)C)cc5)n4)cn3)[c-]cc2-c2ccc(-c3ccccc3C)cc21.CCCCCCCC1(c2ccncc2)c2cc(-c3ccc(-c4nc(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)n4)cn3)[c-]cc2-c2ccc(CCCCCC)cc21.[Ir].[Ir]
InChIInChI=1S/2C60H67N4.2Ir/c1-10-12-14-18-36-60(37-19-15-13-11-2)52-38-44(49-21-17-16-20-41(49)3)26-33-50(52)51-34-27-45(39-53(51)60)54-35-28-46(40-61-54)57-63-55(42-22-29-47(30-23-42)58(4,5)6)62-56(64-57)43-24-31-48(32-25-43)59(7,8)9;1-9-11-13-15-17-35-60(49-33-36-61-37-34-49)52-38-42(18-16-14-12-10-2)19-30-50(52)51-31-24-45(39-53(51)60)54-32-25-46(41-62-54)57-63-55(43-20-26-47(27-21-43)58(3,4)5)40-56(64-57)44-22-28-48(29-23-44)59(6,7)8;;/h16-17,20-26,28-35,38-40H,10-15,18-19,36-37H2,1-9H3;19-23,25-34,36-41H,9-18,35H2,1-8H3;;/q2*-1;;
InChIKeyHXXTWAXJZDFONM-UHFFFAOYSA-N
XLogP32.64
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002072.88
LogP ≤ 532.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,4-bis(4-tert-butylphenyl)-6-[6-[9,9-dihexyl-7-(2-methylphenyl)-3H-fluoren-3-id-2-yl]-3-pyridinyl]-1,3,5-triazine;4,6-bis(4-tert-butylphenyl)-2-[6-(9-heptyl-7-hexyl-9-pyridin-4-yl-3H-fluoren-3-id-2-yl)-3-pyridinyl]pyrimidine;bis(iridium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-[9,9-dihexyl-7-(2-methylphenyl)-3H-fluoren-3-id-2-yl]-3-pyridinyl]-1,3,5-triazine;4,6-bis(4-tert-butylphenyl)-2-[6-(9-heptyl-7-hexyl-9-pyridin-4-yl-3H-fluoren-3-id-2-yl)-3-pyridinyl]pyrimidine;bis(iridium)?
The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-[9,9-dihexyl-7-(2-methylphenyl)-3H-fluoren-3-id-2-yl]-3-pyridinyl]-1,3,5-triazine;4,6-bis(4-tert-butylphenyl)-2-[6-(9-heptyl-7-hexyl-9-pyridin-4-yl-3H-fluoren-3-id-2-yl)-3-pyridinyl]pyrimidine;bis(iridium) (CID 157332569) is 2,4-bis(4-tert-butylphenyl)-6-[6-[9,9-dihexyl-7-(2-methylphenyl)-3H-fluoren-3-id-2-yl]-3-pyridinyl]-1,3,5-triazine;4,6-bis(4-tert-butylphenyl)-2-[6-(9-heptyl-7-hexyl-9-pyridin-4-yl-3H-fluoren-3-id-2-yl)-3-pyridinyl]pyrimidine;bis(iridium).
What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-[6-[9,9-dihexyl-7-(2-methylphenyl)-3H-fluoren-3-id-2-yl]-3-pyridinyl]-1,3,5-triazine;4,6-bis(4-tert-butylphenyl)-2-[6-(9-heptyl-7-hexyl-9-pyridin-4-yl-3H-fluoren-3-id-2-yl)-3-pyridinyl]pyrimidine;bis(iridium)?
The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-[6-[9,9-dihexyl-7-(2-methylphenyl)-3H-fluoren-3-id-2-yl]-3-pyridinyl]-1,3,5-triazine;4,6-bis(4-tert-butylphenyl)-2-[6-(9-heptyl-7-hexyl-9-pyridin-4-yl-3H-fluoren-3-id-2-yl)-3-pyridinyl]pyrimidine;bis(iridium) is CCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4nc(-c5ccc(C(C)(C)C)cc5)nc(-c5ccc(C(C)(C)C)cc5)n4)cn3)[c-]cc2-c2ccc(-c3ccccc3C)cc21.CCCCCCCC1(c2ccncc2)c2cc(-c3ccc(-c4nc(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)n4)cn3)[c-]cc2-c2ccc(CCCCCC)cc21.[Ir].[Ir].
What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-[6-[9,9-dihexyl-7-(2-methylphenyl)-3H-fluoren-3-id-2-yl]-3-pyridinyl]-1,3,5-triazine;4,6-bis(4-tert-butylphenyl)-2-[6-(9-heptyl-7-hexyl-9-pyridin-4-yl-3H-fluoren-3-id-2-yl)-3-pyridinyl]pyrimidine;bis(iridium)?
The InChIKey is HXXTWAXJZDFONM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C60H67N4.2Ir/c1-10-12-14-18-36-60(37-19-15-13-11-2)52-38-44(49-21-17-16-20-41(49)3)26-33-50(52)51-34-27-45(39-53(51)60)54-35-28-46(40-61-54)57-63-55(42-22-29-47(30-23-42)58(4,5)6)62-56(64-57)43-24-31-48(32-25-43)59(7,8)9;1-9-11-13-15-17-35-60(49-33-36-61-37-34-49)52-38-42(18-16-14-12-10-2)19-30-50(52)51-31-24-45(39-53(51)60)54-32-25-46(41-62-54)57-63-55(43-20-26-47(27-21-43)58(3,4)5)40-56(64-57)44-22-28-48(29-23-44)59(6,7)8;;/h16-17,20-26,28-35,38-40H,10-15,18-19,36-37H2,1-9H3;19-23,25-34,36-41H,9-18,35H2,1-8H3;;/q2*-1;;.
What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-[6-[9,9-dihexyl-7-(2-methylphenyl)-3H-fluoren-3-id-2-yl]-3-pyridinyl]-1,3,5-triazine;4,6-bis(4-tert-butylphenyl)-2-[6-(9-heptyl-7-hexyl-9-pyridin-4-yl-3H-fluoren-3-id-2-yl)-3-pyridinyl]pyrimidine;bis(iridium)?
2,4-bis(4-tert-butylphenyl)-6-[6-[9,9-dihexyl-7-(2-methylphenyl)-3H-fluoren-3-id-2-yl]-3-pyridinyl]-1,3,5-triazine;4,6-bis(4-tert-butylphenyl)-2-[6-(9-heptyl-7-hexyl-9-pyridin-4-yl-3H-fluoren-3-id-2-yl)-3-pyridinyl]pyrimidine;bis(iridium) has a molecular weight of 2072.88 g/mol, XLogP of 32.64, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-tert-butylphenyl)-6-[6-[9,9-dihexyl-7-(2-methylphenyl)-3H-fluoren-3-id-2-yl]-3-pyridinyl]-1,3,5-triazine;4,6-bis(4-tert-butylphenyl)-2-[6-(9-heptyl-7-hexyl-9-pyridin-4-yl-3H-fluoren-3-id-2-yl)-3-pyridinyl]pyrimidine;bis(iridium) is sourced from PubChem (CID 157332569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).