N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C128H121IrN6O3S- — CID 159718694

IUPACN-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccccc2-c2ccccc2)c1.[C-]#[N+]c1ccc(C)c(-c2cnc(-c3[c-]c(C)cc(C)c3)c(-c3cc(C)cc(C)c3)n2)c1.[Ir].c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c(n2)oc2ccc4ccccc4c23)c1
InChIInChI=1S/C51H55N.C38H22N2OS.C28H24N3.C11H20O2.Ir/c1-48(2,3)37-27-35(28-38(31-37)49(4,5)6)36-29-39(50(7,8)9)32-41(30-36)52(47-24-18-16-21-42(47)34-19-13-12-14-20-34)40-25-26-44-43-22-15-17-23-45(43)51(10,11)46(44)33-40;1-2-13-28-23(8-1)18-19-33-35(28)36-38(41-33)40-32(22-39-36)27-12-6-10-25(21-27)24-9-5-11-26(20-24)29-15-7-16-31-30-14-3-4-17-34(30)42-37(29)31;1-17-9-18(2)12-22(11-17)27-28(23-13-19(3)10-20(4)14-23)31-26(16-30-27)25-15-24(29-6)8-7-21(25)5;1-10(2,3)8(12)7-9(13)11(4,5)6;/h12-33H,1-11H3;1-22H;7-11,13-16H,1-5H3;7,12H,1-6H3;/q;;-1;;
InChIKeyPWGBCLCGJQREET-UHFFFAOYSA-N
MW2015.70 g/mol
LogP36.05
Rot. Bonds12

About N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 159718694) has the molecular formula C128H121IrN6O3S- and a molecular weight of 2015.70 g/mol. Its IUPAC name is N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound NameN-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID159718694
Molecular FormulaC128H121IrN6O3S-
Molecular Weight2015.70 g/mol
Exact Mass2014.89
IUPAC NameN-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccccc2-c2ccccc2)c1.[C-]#[N+]c1ccc(C)c(-c2cnc(-c3[c-]c(C)cc(C)c3)c(-c3cc(C)cc(C)c3)n2)c1.[Ir].c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c(n2)oc2ccc4ccccc4c23)c1
InChIInChI=1S/C51H55N.C38H22N2OS.C28H24N3.C11H20O2.Ir/c1-48(2,3)37-27-35(28-38(31-37)49(4,5)6)36-29-39(50(7,8)9)32-41(30-36)52(47-24-18-16-21-42(47)34-19-13-12-14-20-34)40-25-26-44-43-22-15-17-23-45(43)51(10,11)46(44)33-40;1-2-13-28-23(8-1)18-19-33-35(28)36-38(41-33)40-32(22-39-36)27-12-6-10-25(21-27)24-9-5-11-26(20-24)29-15-7-16-31-30-14-3-4-17-34(30)42-37(29)31;1-17-9-18(2)12-22(11-17)27-28(23-13-19(3)10-20(4)14-23)31-26(16-30-27)25-15-24(29-6)8-7-21(25)5;1-10(2,3)8(12)7-9(13)11(4,5)6;/h12-33H,1-11H3;1-22H;7-11,13-16H,1-5H3;7,12H,1-6H3;/q;;-1;;
InChIKeyPWGBCLCGJQREET-UHFFFAOYSA-N
XLogP36.05
TPSA109.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms139
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002015.70
LogP ≤ 536.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium with MolForge

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Related Compounds

14-[3-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 157322275
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-2-phenyl-1,3-benzoxazol-5-amine
CID 168731397
13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-15-(9,9-dimethylfluoren-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 153457782
N-[2-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 174308438
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N,7-diphenylfluoren-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-naphthalen-1-yl-7-phenylfluoren-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-7-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 160975238
N-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-N-(3,5-diphenylphenyl)-9,9-dimethylfluoren-2-amine
CID 154960895
N-(4-tert-butylphenyl)-N-[1-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]-9,9-dimethylfluoren-2-amine
CID 168801821
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine
CID 70808719
N-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121323910
3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-[9,9-dimethyl-7-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 158509894
N-[4-[4-(4-dibenzofuran-3-ylphenyl)phenyl]phenyl]-9,9-dimethyl-N,7-diphenylfluoren-2-amine;N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-N-naphthalen-1-yl-7-phenylfluoren-2-amine;N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-7-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 159250991
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]-7-phenylfluoren-2-amine
CID 67964472

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 159718694) is N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccccc2-c2ccccc2)c1.[C-]#[N+]c1ccc(C)c(-c2cnc(-c3[c-]c(C)cc(C)c3)c(-c3cc(C)cc(C)c3)n2)c1.[Ir].c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c(n2)oc2ccc4ccccc4c23)c1.
What is the InChIKey of N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is PWGBCLCGJQREET-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55N.C38H22N2OS.C28H24N3.C11H20O2.Ir/c1-48(2,3)37-27-35(28-38(31-37)49(4,5)6)36-29-39(50(7,8)9)32-41(30-36)52(47-24-18-16-21-42(47)34-19-13-12-14-20-34)40-25-26-44-43-22-15-17-23-45(43)51(10,11)46(44)33-40;1-2-13-28-23(8-1)18-19-33-35(28)36-38(41-33)40-32(22-39-36)27-12-6-10-25(21-27)24-9-5-11-26(20-24)29-15-7-16-31-30-14-3-4-17-34(30)42-37(29)31;1-17-9-18(2)12-22(11-17)27-28(23-13-19(3)10-20(4)14-23)31-26(16-30-27)25-15-24(29-6)8-7-21(25)5;1-10(2,3)8(12)7-9(13)11(4,5)6;/h12-33H,1-11H3;1-22H;7-11,13-16H,1-5H3;7,12H,1-6H3;/q;;-1;;.
What are the key properties of N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 2015.70 g/mol, XLogP of 36.05, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 159718694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).