4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol

C76H59F2IrN6O2- — CID 158204507

IUPAC4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1cnc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)n1.[Ir].c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C54H36N4.C17H11F2N2.C5H12O2.Ir/c1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58;1-11-10-20-16(12-2-6-14(18)7-3-12)17(21-11)13-4-8-15(19)9-5-13;1-4(6)3-5(2)7;/h1-36H;2,4-10H,1H3;4-7H,3H2,1-2H3;/q;-1;;
InChIKeyRCFAADUNFNLLAC-UHFFFAOYSA-N
MW1318.56 g/mol
LogP18.78
Rot. Bonds10

About 4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol

4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol (PubChem CID 158204507) has the molecular formula C76H59F2IrN6O2- and a molecular weight of 1318.56 g/mol. Its IUPAC name is 4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol
PubChem CID158204507
Molecular FormulaC76H59F2IrN6O2-
Molecular Weight1318.56 g/mol
Exact Mass1318.43
IUPAC Name4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1cnc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)n1.[Ir].c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C54H36N4.C17H11F2N2.C5H12O2.Ir/c1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58;1-11-10-20-16(12-2-6-14(18)7-3-12)17(21-11)13-4-8-15(19)9-5-13;1-4(6)3-5(2)7;/h1-36H;2,4-10H,1H3;4-7H,3H2,1-2H3;/q;-1;;
InChIKeyRCFAADUNFNLLAC-UHFFFAOYSA-N
XLogP18.78
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001318.56
LogP ≤ 518.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol with MolForge

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Related Compounds

2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol
CID 58905620
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol
CID 58756225
9-(4-fluorophenyl)-N-[4-[4-[4-(4-fluorophenyl)-N-[9-(4-fluorophenyl)carbazol-3-yl]anilino]phenyl]phenyl]-N-[4-(4-fluorophenyl)phenyl]carbazol-3-amine
CID 59844874
N-(4-carbazol-9-ylphenyl)-6-phenyl-N-[4-(3-phenylquinoxalin-2-yl)phenyl]pyridin-3-amine
CID 59501105
9-(4-fluorophenyl)-N-[4-[4-(N-[9-(4-fluorophenyl)carbazol-2-yl]-4-methylanilino)phenyl]phenyl]-N-phenylcarbazol-2-amine
CID 176642990
N-(4-fluorophenyl)-4-[9-(4-methylphenyl)carbazol-3-yl]-N-phenylaniline
CID 90194000
N-(4-carbazol-9-ylphenyl)-4-(4-fluorophenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]aniline
CID 146580364
N,4-bis(4-carbazol-9-ylphenyl)-N-[4-(4-carbazol-9-ylphenyl)phenyl]aniline
CID 20608008
N,9-bis(4-fluorophenyl)-N-[9-(4-fluorophenyl)carbazol-4-yl]carbazol-4-amine
CID 138548978
1-N,4-N-bis(4-fluorophenyl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 58983384
N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-fluorophenyl)-3-(9-phenylcarbazol-3-yl)aniline
CID 164832089
iridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine
CID 58461111

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol?
The IUPAC name of 4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol (CID 158204507) is 4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol.
What is the SMILES notation for 4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol?
The canonical SMILES for 4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol is CC(O)CC(C)O.Cc1cnc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)n1.[Ir].c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of 4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol?
The InChIKey is RCFAADUNFNLLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N4.C17H11F2N2.C5H12O2.Ir/c1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58;1-11-10-20-16(12-2-6-14(18)7-3-12)17(21-11)13-4-8-15(19)9-5-13;1-4(6)3-5(2)7;/h1-36H;2,4-10H,1H3;4-7H,3H2,1-2H3;/q;-1;;.
What are the key properties of 4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol?
4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol has a molecular weight of 1318.56 g/mol, XLogP of 18.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol is sourced from PubChem (CID 158204507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).