9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-[9,9-bis(3,5-dihexylphenyl)-7-(3,3,4,4-tetramethylborolan-1-yl)fluoren-2-yl]-3,3,4,4-tetramethylborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4-(4-tert-butylcyclohexa-2,4-dien-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;iridium

C217H245B2Br5IrN10-2 — CID 157340121

IUPAC9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-[9,9-bis(3,5-dihexylphenyl)-7-(3,3,4,4-tetramethylborolan-1-yl)fluoren-2-yl]-3,3,4,4-tetramethylborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4-(4-tert-butylcyclohexa-2,4-dien-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;iridium
SMILESBrc1ccc2c(c1)C(c1ccc3c(c1)CC3)(c1ccc3c(c1)CC3)c1cc(Br)ccc1-2.CC(C)(C)C1=CCC(c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]ccc(Br)c4)nc3)n2)C=C1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc(C)cc3)c3ccc(Br)cc3)ccc2-c2ccc(N(c3ccc(C)cc3)c3ccc(Br)cc3)cc21.CCCCCCc1cc(CCCCCC)cc(C2(c3cc(CCCCCC)cc(CCCCCC)c3)c3cc(B4CC(C)(C)C(C)(C)C4)ccc3-c3ccc(B4CC(C)(C)C(C)(C)C4)cc32)c1.[Ir]
InChIInChI=1S/C65H96B2.C55H62Br2N2.C34H34BrN4.C34H33N4.C29H20Br2.Ir/c1-13-17-21-25-29-49-37-50(30-26-22-18-14-2)40-53(39-49)65(54-41-51(31-27-23-19-15-3)38-52(42-54)32-28-24-20-16-4)59-43-55(66-45-61(5,6)62(7,8)46-66)33-35-57(59)58-36-34-56(44-60(58)65)67-47-63(9,10)64(11,12)48-67;1-5-7-9-11-13-15-37-55(38-16-14-12-10-8-6-2)53-39-49(58(45-25-17-41(3)18-26-45)47-29-21-43(56)22-30-47)33-35-51(53)52-36-34-50(40-54(52)55)59(46-27-19-42(4)20-28-46)48-31-23-44(57)24-32-48;1-33(2,3)26-15-10-22(11-16-26)30-37-31(23-12-17-27(18-13-23)34(4,5)6)39-32(38-30)25-14-19-29(36-21-25)24-8-7-9-28(35)20-24;1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;30-23-9-11-25-26-12-10-24(31)16-28(26)29(27(25)15-23,21-7-5-17-1-3-19(17)13-21)22-8-6-18-2-4-20(18)14-22;/h33-44H,13-32,45-48H2,1-12H3;17-36,39-40H,5-16,37-38H2,1-4H3;7,9-12,14-21,23H,13H2,1-6H3;7-10,12-22H,1-6H3;5-16H,1-4H2;/q;;2*-1;;
InChIKeyBMWSTLMWDQCBBW-UHFFFAOYSA-N
MW3606.78 g/mol
LogP61.86
Rot. Bonds54

About 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-[9,9-bis(3,5-dihexylphenyl)-7-(3,3,4,4-tetramethylborolan-1-yl)fluoren-2-yl]-3,3,4,4-tetramethylborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4-(4-tert-butylcyclohexa-2,4-dien-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;iridium

9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-[9,9-bis(3,5-dihexylphenyl)-7-(3,3,4,4-tetramethylborolan-1-yl)fluoren-2-yl]-3,3,4,4-tetramethylborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4-(4-tert-butylcyclohexa-2,4-dien-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;iridium (PubChem CID 157340121) has the molecular formula C217H245B2Br5IrN10-2 and a molecular weight of 3606.78 g/mol. Its IUPAC name is 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-[9,9-bis(3,5-dihexylphenyl)-7-(3,3,4,4-tetramethylborolan-1-yl)fluoren-2-yl]-3,3,4,4-tetramethylborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4-(4-tert-butylcyclohexa-2,4-dien-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;iridium.

Molecular Properties

Compound Name9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-[9,9-bis(3,5-dihexylphenyl)-7-(3,3,4,4-tetramethylborolan-1-yl)fluoren-2-yl]-3,3,4,4-tetramethylborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4-(4-tert-butylcyclohexa-2,4-dien-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;iridium
PubChem CID157340121
Molecular FormulaC217H245B2Br5IrN10-2
Molecular Weight3606.78 g/mol
Exact Mass3600.52
IUPAC Name9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-[9,9-bis(3,5-dihexylphenyl)-7-(3,3,4,4-tetramethylborolan-1-yl)fluoren-2-yl]-3,3,4,4-tetramethylborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4-(4-tert-butylcyclohexa-2,4-dien-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;iridium
SMILESBrc1ccc2c(c1)C(c1ccc3c(c1)CC3)(c1ccc3c(c1)CC3)c1cc(Br)ccc1-2.CC(C)(C)C1=CCC(c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]ccc(Br)c4)nc3)n2)C=C1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc(C)cc3)c3ccc(Br)cc3)ccc2-c2ccc(N(c3ccc(C)cc3)c3ccc(Br)cc3)cc21.CCCCCCc1cc(CCCCCC)cc(C2(c3cc(CCCCCC)cc(CCCCCC)c3)c3cc(B4CC(C)(C)C(C)(C)C4)ccc3-c3ccc(B4CC(C)(C)C(C)(C)C4)cc32)c1.[Ir]
InChIInChI=1S/C65H96B2.C55H62Br2N2.C34H34BrN4.C34H33N4.C29H20Br2.Ir/c1-13-17-21-25-29-49-37-50(30-26-22-18-14-2)40-53(39-49)65(54-41-51(31-27-23-19-15-3)38-52(42-54)32-28-24-20-16-4)59-43-55(66-45-61(5,6)62(7,8)46-66)33-35-57(59)58-36-34-56(44-60(58)65)67-47-63(9,10)64(11,12)48-67;1-5-7-9-11-13-15-37-55(38-16-14-12-10-8-6-2)53-39-49(58(45-25-17-41(3)18-26-45)47-29-21-43(56)22-30-47)33-35-51(53)52-36-34-50(40-54(52)55)59(46-27-19-42(4)20-28-46)48-31-23-44(57)24-32-48;1-33(2,3)26-15-10-22(11-16-26)30-37-31(23-12-17-27(18-13-23)34(4,5)6)39-32(38-30)25-14-19-29(36-21-25)24-8-7-9-28(35)20-24;1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;30-23-9-11-25-26-12-10-24(31)16-28(26)29(27(25)15-23,21-7-5-17-1-3-19(17)13-21)22-8-6-18-2-4-20(18)14-22;/h33-44H,13-32,45-48H2,1-12H3;17-36,39-40H,5-16,37-38H2,1-4H3;7,9-12,14-21,23H,13H2,1-6H3;7-10,12-22H,1-6H3;5-16H,1-4H2;/q;;2*-1;;
InChIKeyBMWSTLMWDQCBBW-UHFFFAOYSA-N
XLogP61.86
TPSA109.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds54
Heavy Atoms235
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003606.78
LogP ≤ 561.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-[9,9-bis(3,5-dihexylphenyl)-7-(3,3,4,4-tetramethylborolan-1-yl)fluoren-2-yl]-3,3,4,4-tetramethylborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4-(4-tert-butylcyclohexa-2,4-dien-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;iridium with MolForge

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Related Compounds

2,4-Bis(4-tert-butylphenyl)-6-[6-[3-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58280811
9,9-Bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(3-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iridium
CID 157237338
9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-[2,5-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-N,7-N-bis(4-bromophenyl)-9-(2,4-dimethylphenyl)-9-methyl-2-N,7-N-diphenyl-1,2-dihydrofluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[9,9-bis(3,5-dihexylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-N,7-N-bis(4-methylphenyl)-9,9-dioctyl-2-N,7-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluorene-2,7-diamine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene;2,7-dibromo-9,9-diphenylfluorene;iridium
CID 159184930
2-[2,5-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-N,7-N-bis(4-bromophenyl)-9-(3,5-dihexylphenyl)-9-octyl-2-N,7-N-bis(2,4,6-trimethylphenyl)fluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[2,5-bis(hex-5-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium
CID 159314253
2-[2,5-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-N,7-N-bis(4-bromophenyl)-9-(3,5-dihexylphenyl)-9-octyl-2-N,7-N-bis(2,4,6-trimethylphenyl)fluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium
CID 159815037
9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(3-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iridium
CID 159989457
2-(3-Bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[2,5-bis[6-[9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-9-yl]hexyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[9,9-bis(pent-4-enyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium
CID 160376085
9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-9-(2,4-dimethylphenyl)-9-methyl-2-N,7-N-diphenyl-1,2-dihydrofluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iridium
CID 160857257
2-N,7-N-bis(4-bromophenyl)-9-(3,5-dihexylphenyl)-9-octyl-2-N,7-N-bis(2,4,6-trimethylphenyl)fluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[2,5-bis(hex-5-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[2,5-bis(5-phenylpentyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium
CID 161148435
2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-9,10-dioctylphenanthrene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iridium
CID 161629253

Frequently Asked Questions

What is the IUPAC name of 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-[9,9-bis(3,5-dihexylphenyl)-7-(3,3,4,4-tetramethylborolan-1-yl)fluoren-2-yl]-3,3,4,4-tetramethylborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4-(4-tert-butylcyclohexa-2,4-dien-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;iridium?
The IUPAC name of 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-[9,9-bis(3,5-dihexylphenyl)-7-(3,3,4,4-tetramethylborolan-1-yl)fluoren-2-yl]-3,3,4,4-tetramethylborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4-(4-tert-butylcyclohexa-2,4-dien-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;iridium (CID 157340121) is 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-[9,9-bis(3,5-dihexylphenyl)-7-(3,3,4,4-tetramethylborolan-1-yl)fluoren-2-yl]-3,3,4,4-tetramethylborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4-(4-tert-butylcyclohexa-2,4-dien-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;iridium.
What is the SMILES notation for 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-[9,9-bis(3,5-dihexylphenyl)-7-(3,3,4,4-tetramethylborolan-1-yl)fluoren-2-yl]-3,3,4,4-tetramethylborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4-(4-tert-butylcyclohexa-2,4-dien-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;iridium?
The canonical SMILES for 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-[9,9-bis(3,5-dihexylphenyl)-7-(3,3,4,4-tetramethylborolan-1-yl)fluoren-2-yl]-3,3,4,4-tetramethylborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4-(4-tert-butylcyclohexa-2,4-dien-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;iridium is Brc1ccc2c(c1)C(c1ccc3c(c1)CC3)(c1ccc3c(c1)CC3)c1cc(Br)ccc1-2.CC(C)(C)C1=CCC(c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]ccc(Br)c4)nc3)n2)C=C1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc(C)cc3)c3ccc(Br)cc3)ccc2-c2ccc(N(c3ccc(C)cc3)c3ccc(Br)cc3)cc21.CCCCCCc1cc(CCCCCC)cc(C2(c3cc(CCCCCC)cc(CCCCCC)c3)c3cc(B4CC(C)(C)C(C)(C)C4)ccc3-c3ccc(B4CC(C)(C)C(C)(C)C4)cc32)c1.[Ir].
What is the InChIKey of 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-[9,9-bis(3,5-dihexylphenyl)-7-(3,3,4,4-tetramethylborolan-1-yl)fluoren-2-yl]-3,3,4,4-tetramethylborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4-(4-tert-butylcyclohexa-2,4-dien-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;iridium?
The InChIKey is BMWSTLMWDQCBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H96B2.C55H62Br2N2.C34H34BrN4.C34H33N4.C29H20Br2.Ir/c1-13-17-21-25-29-49-37-50(30-26-22-18-14-2)40-53(39-49)65(54-41-51(31-27-23-19-15-3)38-52(42-54)32-28-24-20-16-4)59-43-55(66-45-61(5,6)62(7,8)46-66)33-35-57(59)58-36-34-56(44-60(58)65)67-47-63(9,10)64(11,12)48-67;1-5-7-9-11-13-15-37-55(38-16-14-12-10-8-6-2)53-39-49(58(45-25-17-41(3)18-26-45)47-29-21-43(56)22-30-47)33-35-51(53)52-36-34-50(40-54(52)55)59(46-27-19-42(4)20-28-46)48-31-23-44(57)24-32-48;1-33(2,3)26-15-10-22(11-16-26)30-37-31(23-12-17-27(18-13-23)34(4,5)6)39-32(38-30)25-14-19-29(36-21-25)24-8-7-9-28(35)20-24;1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;30-23-9-11-25-26-12-10-24(31)16-28(26)29(27(25)15-23,21-7-5-17-1-3-19(17)13-21)22-8-6-18-2-4-20(18)14-22;/h33-44H,13-32,45-48H2,1-12H3;17-36,39-40H,5-16,37-38H2,1-4H3;7,9-12,14-21,23H,13H2,1-6H3;7-10,12-22H,1-6H3;5-16H,1-4H2;/q;;2*-1;;.
What are the key properties of 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-[9,9-bis(3,5-dihexylphenyl)-7-(3,3,4,4-tetramethylborolan-1-yl)fluoren-2-yl]-3,3,4,4-tetramethylborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4-(4-tert-butylcyclohexa-2,4-dien-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;iridium?
9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-[9,9-bis(3,5-dihexylphenyl)-7-(3,3,4,4-tetramethylborolan-1-yl)fluoren-2-yl]-3,3,4,4-tetramethylborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4-(4-tert-butylcyclohexa-2,4-dien-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;iridium has a molecular weight of 3606.78 g/mol, XLogP of 61.86, 54 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-[9,9-bis(3,5-dihexylphenyl)-7-(3,3,4,4-tetramethylborolan-1-yl)fluoren-2-yl]-3,3,4,4-tetramethylborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4-(4-tert-butylcyclohexa-2,4-dien-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;iridium is sourced from PubChem (CID 157340121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).