2-[6-(4-fluorobenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol;iridium;4-[7-phenyl-3-[10-(trifluoromethyl)benzo[g]quinazolin-4-yl]-2H-pyren-2-id-1-yl]-10-(trifluoromethyl)benzo[g]quinazoline

C83H54F7IrN5O-2 — CID 171438680

IUPAC2-[6-(4-fluorobenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol;iridium;4-[7-phenyl-3-[10-(trifluoromethyl)benzo[g]quinazolin-4-yl]-2H-pyren-2-id-1-yl]-10-(trifluoromethyl)benzo[g]quinazoline
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1cc(-c2[c-]cc(F)cc2)nc(-c2ccccc2O)c1.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c(-c4ncnc5c(C(F)(F)F)c6ccccc6cc45)c4ccc5cc(-c6ccccc6)cc6ccc3c4c65)ncnc12.[Ir]
InChIInChI=1S/C48H23F6N4.C35H31FNO.Ir/c49-47(50,51)41-31-12-6-4-10-26(31)20-37-43(55-23-57-45(37)41)35-22-36(44-38-21-27-11-5-7-13-32(27)42(48(52,53)54)46(38)58-24-56-44)34-17-15-29-19-30(25-8-2-1-3-9-25)18-28-14-16-33(35)40(34)39(28)29;1-22(2)30-18-26(24-10-6-5-7-11-24)19-31(23(3)4)35(30)27-20-32(25-14-16-28(36)17-15-25)37-33(21-27)29-12-8-9-13-34(29)38;/h1-21,23-24H;5-14,16-23,38H,1-4H3;/q2*-1;
InChIKeyWPGULVJESISXJW-UHFFFAOYSA-N
MW1462.58 g/mol
LogP23.25
Rot. Bonds9

About 2-[6-(4-fluorobenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol;iridium;4-[7-phenyl-3-[10-(trifluoromethyl)benzo[g]quinazolin-4-yl]-2H-pyren-2-id-1-yl]-10-(trifluoromethyl)benzo[g]quinazoline

2-[6-(4-fluorobenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol;iridium;4-[7-phenyl-3-[10-(trifluoromethyl)benzo[g]quinazolin-4-yl]-2H-pyren-2-id-1-yl]-10-(trifluoromethyl)benzo[g]quinazoline (PubChem CID 171438680) has the molecular formula C83H54F7IrN5O-2 and a molecular weight of 1462.58 g/mol. Its IUPAC name is 2-[6-(4-fluorobenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol;iridium;4-[7-phenyl-3-[10-(trifluoromethyl)benzo[g]quinazolin-4-yl]-2H-pyren-2-id-1-yl]-10-(trifluoromethyl)benzo[g]quinazoline.

Molecular Properties

Compound Name2-[6-(4-fluorobenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol;iridium;4-[7-phenyl-3-[10-(trifluoromethyl)benzo[g]quinazolin-4-yl]-2H-pyren-2-id-1-yl]-10-(trifluoromethyl)benzo[g]quinazoline
PubChem CID171438680
Molecular FormulaC83H54F7IrN5O-2
Molecular Weight1462.58 g/mol
Exact Mass1462.39
IUPAC Name2-[6-(4-fluorobenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol;iridium;4-[7-phenyl-3-[10-(trifluoromethyl)benzo[g]quinazolin-4-yl]-2H-pyren-2-id-1-yl]-10-(trifluoromethyl)benzo[g]quinazoline
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1cc(-c2[c-]cc(F)cc2)nc(-c2ccccc2O)c1.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c(-c4ncnc5c(C(F)(F)F)c6ccccc6cc45)c4ccc5cc(-c6ccccc6)cc6ccc3c4c65)ncnc12.[Ir]
InChIInChI=1S/C48H23F6N4.C35H31FNO.Ir/c49-47(50,51)41-31-12-6-4-10-26(31)20-37-43(55-23-57-45(37)41)35-22-36(44-38-21-27-11-5-7-13-32(27)42(48(52,53)54)46(38)58-24-56-44)34-17-15-29-19-30(25-8-2-1-3-9-25)18-28-14-16-33(35)40(34)39(28)29;1-22(2)30-18-26(24-10-6-5-7-11-24)19-31(23(3)4)35(30)27-20-32(25-14-16-28(36)17-15-25)37-33(21-27)29-12-8-9-13-34(29)38;/h1-21,23-24H;5-14,16-23,38H,1-4H3;/q2*-1;
InChIKeyWPGULVJESISXJW-UHFFFAOYSA-N
XLogP23.25
TPSA84.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001462.58
LogP ≤ 523.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[6-(4-fluorobenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol;iridium;4-[7-phenyl-3-[10-(trifluoromethyl)benzo[g]quinazolin-4-yl]-2H-pyren-2-id-1-yl]-10-(trifluoromethyl)benzo[g]quinazoline with MolForge

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Related Compounds

2,4-Ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[2-tert-butyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;platinum
CID 166496350
CID 171043802
CID 171043802
2-[4-(3,5-Dipyridin-2-ylbenzene-4-id-1-yl)-3,5-di(propan-2-yl)phenyl]pyrimidine;iridium;2-[6-phenyl-4-(trifluoromethyl)-2-pyridinyl]phenol
CID 171438726
CID 177073348
CID 177073348
CID 177073419
CID 177073419
2-[6-(2,6-Ditert-butylphenyl)-4-(3-propan-2-yl-5-quinolin-8-ylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-5-(trifluoromethyl)phenol;platinum
CID 177109925
4-Tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-[6-(2,4-dimethylpentan-3-yl)-4-methylquinolin-8-yl]benzene-2-id-1-yl]-6-[4-(trifluoromethyl)phenyl]benzimidazol-2-yl]phenol;platinum
CID 177109963
2-[1-(4-Tert-butylphenyl)-4-(4-tert-butyl-3-quinolin-8-ylbenzene-2-id-1-yl)-7-(trifluoromethyl)benzimidazol-2-yl]phenol;platinum
CID 177110141
4-Tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-1-yl-4-[3-[4-phenyl-6-(trifluoromethyl)quinolin-8-yl]benzene-2-id-1-yl]benzimidazol-2-yl]phenol;platinum
CID 177111034
4-Tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)benzene-2-id-1-yl]-1-(4-tert-butylphenyl)-6-[4-(trifluoromethyl)phenyl]benzimidazol-2-yl]phenol;platinum
CID 177111046
2,4-Ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[2-tert-butyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 166496351
2,4-Ditert-butyl-6-[1-(2,4-dimethyl-6-phenylphenyl)-4-[3-methyl-11-(trifluoromethyl)-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaen-5-yl]benzimidazol-2-yl]phenol
CID 177073349

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorobenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol;iridium;4-[7-phenyl-3-[10-(trifluoromethyl)benzo[g]quinazolin-4-yl]-2H-pyren-2-id-1-yl]-10-(trifluoromethyl)benzo[g]quinazoline?
The IUPAC name of 2-[6-(4-fluorobenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol;iridium;4-[7-phenyl-3-[10-(trifluoromethyl)benzo[g]quinazolin-4-yl]-2H-pyren-2-id-1-yl]-10-(trifluoromethyl)benzo[g]quinazoline (CID 171438680) is 2-[6-(4-fluorobenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol;iridium;4-[7-phenyl-3-[10-(trifluoromethyl)benzo[g]quinazolin-4-yl]-2H-pyren-2-id-1-yl]-10-(trifluoromethyl)benzo[g]quinazoline.
What is the SMILES notation for 2-[6-(4-fluorobenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol;iridium;4-[7-phenyl-3-[10-(trifluoromethyl)benzo[g]quinazolin-4-yl]-2H-pyren-2-id-1-yl]-10-(trifluoromethyl)benzo[g]quinazoline?
The canonical SMILES for 2-[6-(4-fluorobenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol;iridium;4-[7-phenyl-3-[10-(trifluoromethyl)benzo[g]quinazolin-4-yl]-2H-pyren-2-id-1-yl]-10-(trifluoromethyl)benzo[g]quinazoline is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1cc(-c2[c-]cc(F)cc2)nc(-c2ccccc2O)c1.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c(-c4ncnc5c(C(F)(F)F)c6ccccc6cc45)c4ccc5cc(-c6ccccc6)cc6ccc3c4c65)ncnc12.[Ir].
What is the InChIKey of 2-[6-(4-fluorobenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol;iridium;4-[7-phenyl-3-[10-(trifluoromethyl)benzo[g]quinazolin-4-yl]-2H-pyren-2-id-1-yl]-10-(trifluoromethyl)benzo[g]quinazoline?
The InChIKey is WPGULVJESISXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H23F6N4.C35H31FNO.Ir/c49-47(50,51)41-31-12-6-4-10-26(31)20-37-43(55-23-57-45(37)41)35-22-36(44-38-21-27-11-5-7-13-32(27)42(48(52,53)54)46(38)58-24-56-44)34-17-15-29-19-30(25-8-2-1-3-9-25)18-28-14-16-33(35)40(34)39(28)29;1-22(2)30-18-26(24-10-6-5-7-11-24)19-31(23(3)4)35(30)27-20-32(25-14-16-28(36)17-15-25)37-33(21-27)29-12-8-9-13-34(29)38;/h1-21,23-24H;5-14,16-23,38H,1-4H3;/q2*-1;.
What are the key properties of 2-[6-(4-fluorobenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol;iridium;4-[7-phenyl-3-[10-(trifluoromethyl)benzo[g]quinazolin-4-yl]-2H-pyren-2-id-1-yl]-10-(trifluoromethyl)benzo[g]quinazoline?
2-[6-(4-fluorobenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol;iridium;4-[7-phenyl-3-[10-(trifluoromethyl)benzo[g]quinazolin-4-yl]-2H-pyren-2-id-1-yl]-10-(trifluoromethyl)benzo[g]quinazoline has a molecular weight of 1462.58 g/mol, XLogP of 23.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorobenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol;iridium;4-[7-phenyl-3-[10-(trifluoromethyl)benzo[g]quinazolin-4-yl]-2H-pyren-2-id-1-yl]-10-(trifluoromethyl)benzo[g]quinazoline is sourced from PubChem (CID 171438680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).