tris(3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole);iridium(3+)

C120H93IrN6 — CID 139253807

IUPACtris(3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole);iridium(3+)
SMILESCCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.[Ir+3]
InChIInChI=1S/3C40H31N2.Ir/c3*1-3-40(4-2)35-25-28(17-20-31(35)32-21-18-29(26-36(32)40)37-15-10-11-23-41-37)27-19-22-39-34(24-27)33-14-8-9-16-38(33)42(39)30-12-6-5-7-13-30;/h3*5-17,19-26H,3-4H2,1-2H3;/q3*-1;+3
InChIKeyRPIGFWMPDYJLRF-UHFFFAOYSA-N
MW1811.32 g/mol
LogP31.20
Rot. Bonds15

About tris(3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole);iridium(3+)

tris(3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole);iridium(3+) (PubChem CID 139253807) has the molecular formula C120H93IrN6 and a molecular weight of 1811.32 g/mol. Its IUPAC name is tris(3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole);iridium(3+).

Molecular Properties

Compound Nametris(3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole);iridium(3+)
PubChem CID139253807
Molecular FormulaC120H93IrN6
Molecular Weight1811.32 g/mol
Exact Mass1810.71
IUPAC Nametris(3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole);iridium(3+)
SMILESCCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.[Ir+3]
InChIInChI=1S/3C40H31N2.Ir/c3*1-3-40(4-2)35-25-28(17-20-31(35)32-21-18-29(26-36(32)40)37-15-10-11-23-41-37)27-19-22-39-34(24-27)33-14-8-9-16-38(33)42(39)30-12-6-5-7-13-30;/h3*5-17,19-26H,3-4H2,1-2H3;/q3*-1;+3
InChIKeyRPIGFWMPDYJLRF-UHFFFAOYSA-N
XLogP31.20
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001811.32
LogP ≤ 531.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tris(3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole);iridium(3+)?
The IUPAC name of tris(3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole);iridium(3+) (CID 139253807) is tris(3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole);iridium(3+).
What is the SMILES notation for tris(3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole);iridium(3+)?
The canonical SMILES for tris(3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole);iridium(3+) is CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.[Ir+3].
What is the InChIKey of tris(3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole);iridium(3+)?
The InChIKey is RPIGFWMPDYJLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C40H31N2.Ir/c3*1-3-40(4-2)35-25-28(17-20-31(35)32-21-18-29(26-36(32)40)37-15-10-11-23-41-37)27-19-22-39-34(24-27)33-14-8-9-16-38(33)42(39)30-12-6-5-7-13-30;/h3*5-17,19-26H,3-4H2,1-2H3;/q3*-1;+3.
What are the key properties of tris(3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole);iridium(3+)?
tris(3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole);iridium(3+) has a molecular weight of 1811.32 g/mol, XLogP of 31.20, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole);iridium(3+) is sourced from PubChem (CID 139253807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).