2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)

C91H57F3IrN3O2 — CID 153319985

IUPAC2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
SMILESCC(C)(c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4cccc5c4oc4ccccc45)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4cccc5c4oc4ccccc45)c3)c(-c3ccccc3)c2)c1)C(F)(F)F.[Ir+3]
InChIInChI=1S/C91H57F3N3O2.Ir/c1-90(2,91(92,93)94)64-46-49-97-85(56-64)60-42-43-71(80(53-60)57-22-4-3-5-23-57)68-27-9-6-24-65(68)61-50-62(66-25-7-10-28-69(66)72-44-40-58(83-36-16-18-47-95-83)54-81(72)78-34-20-32-76-74-30-12-14-38-86(74)98-88(76)78)52-63(51-61)67-26-8-11-29-70(67)73-45-41-59(84-37-17-19-48-96-84)55-82(73)79-35-21-33-77-75-31-13-15-39-87(75)99-89(77)79;/h3-39,43-56H,1-2H3;/q-3;+3
InChIKeyKWRJWYJXJVMQOU-UHFFFAOYSA-N
MW1473.69 g/mol
LogP24.91
Rot. Bonds13

About 2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)

2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+) (PubChem CID 153319985) has the molecular formula C91H57F3IrN3O2 and a molecular weight of 1473.69 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+).

Molecular Properties

Compound Name2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
PubChem CID153319985
Molecular FormulaC91H57F3IrN3O2
Molecular Weight1473.69 g/mol
Exact Mass1473.40
IUPAC Name2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
SMILESCC(C)(c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4cccc5c4oc4ccccc45)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4cccc5c4oc4ccccc45)c3)c(-c3ccccc3)c2)c1)C(F)(F)F.[Ir+3]
InChIInChI=1S/C91H57F3N3O2.Ir/c1-90(2,91(92,93)94)64-46-49-97-85(56-64)60-42-43-71(80(53-60)57-22-4-3-5-23-57)68-27-9-6-24-65(68)61-50-62(66-25-7-10-28-69(66)72-44-40-58(83-36-16-18-47-95-83)54-81(72)78-34-20-32-76-74-30-12-14-38-86(74)98-88(76)78)52-63(51-61)67-26-8-11-29-70(67)73-45-41-59(84-37-17-19-48-96-84)55-82(73)79-35-21-33-77-75-31-13-15-39-87(75)99-89(77)79;/h3-39,43-56H,1-2H3;/q-3;+3
InChIKeyKWRJWYJXJVMQOU-UHFFFAOYSA-N
XLogP24.91
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001473.69
LogP ≤ 524.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,6'-(4,4'-Di-tert-butyl-5,5'-di(furan-2-yl)-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908925
N-pyridin-3-yl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-N-[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]phenyl]benzamide
CID 87301911
5-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738800
5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)
CID 126738850
7-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738854
5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonic acid
CID 135145221
4-[3,5-Bis[8-[3,5-bis(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-[3,5-bis(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridine
CID 142336440
2-[4-[12,12-Bis(3-fluorophenyl)-9-phenyl-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-15-yl]phenyl]pyridine
CID 145743456
2-[3-Dibenzofuran-4-yl-4-[2-[3-[2-[2-dibenzofuran-4-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
CID 153319870
2-[3-Dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
CID 153320037
2-(3H-dibenzofuran-3-id-4-yl)-4-(trifluoromethyl)pyridine;2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium
CID 153433195
CID 154600612
CID 154600612

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)?
The IUPAC name of 2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+) (CID 153319985) is 2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+).
What is the SMILES notation for 2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)?
The canonical SMILES for 2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+) is CC(C)(c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4cccc5c4oc4ccccc45)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4cccc5c4oc4ccccc45)c3)c(-c3ccccc3)c2)c1)C(F)(F)F.[Ir+3].
What is the InChIKey of 2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)?
The InChIKey is KWRJWYJXJVMQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H57F3N3O2.Ir/c1-90(2,91(92,93)94)64-46-49-97-85(56-64)60-42-43-71(80(53-60)57-22-4-3-5-23-57)68-27-9-6-24-65(68)61-50-62(66-25-7-10-28-69(66)72-44-40-58(83-36-16-18-47-95-83)54-81(72)78-34-20-32-76-74-30-12-14-38-86(74)98-88(76)78)52-63(51-61)67-26-8-11-29-70(67)73-45-41-59(84-37-17-19-48-96-84)55-82(73)79-35-21-33-77-75-31-13-15-39-87(75)99-89(77)79;/h3-39,43-56H,1-2H3;/q-3;+3.
What are the key properties of 2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)?
2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+) has a molecular weight of 1473.69 g/mol, XLogP of 24.91, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+) is sourced from PubChem (CID 153319985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).