[5-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane;2-(4-tert-butylphenyl)-5-[2'-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9'-spirobi[fluorene]-2-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole;2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole;methane;2-pyridin-2-yl-6-[1,4,9-tris(6-pyridin-2-yl-2-pyridinyl)-5-silaspiro[4.4]nona-1,3,6,8-tetraen-6-yl]pyridine

C235H208B2F6N22O4S3Si — CID 159171214

IUPAC[5-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane;2-(4-tert-butylphenyl)-5-[2'-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9'-spirobi[fluorene]-2-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole;2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole;methane;2-pyridin-2-yl-6-[1,4,9-tris(6-pyridin-2-yl-2-pyridinyl)-5-silaspiro[4.4]nona-1,3,6,8-tetraen-6-yl]pyridine
SMILESC.C.C.C.C.C1=C(c2cccc(-c3ccccn3)n2)[Si]2(C(c3cccc(-c4ccccn4)n3)=C1)C(c1cccc(-c3ccccn3)n1)=CC=C2c1cccc(-c2ccccn2)n1.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)n4-c4ccccc4)cc3)n2-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(-c5nnc(-c6ccc(C(C)(C)C)cc6)o5)cc43)o2)cc1.Cc1cc(C)c(B(c2ccc(-c3ccc(-c4ccc(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)s4)s3)s2)c2c(C)cc(C)cc2C)c(C)c1.FC(F)(F)C(c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1)(c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1)C(F)(F)F
InChIInChI=1S/C49H40N4O2.C48H50B2S3.C48H32N8Si.C43H26F6N4O2.C42H40N6.5CH4/c1-47(2,3)33-21-15-29(16-22-33)43-50-52-45(54-43)31-19-25-37-35-11-7-9-13-39(35)49(41(37)27-31)40-14-10-8-12-36(40)38-26-20-32(28-42(38)49)46-53-51-44(55-46)30-17-23-34(24-18-30)48(4,5)6;1-27-19-31(5)45(32(6)20-27)49(46-33(7)21-28(2)22-34(46)8)43-17-15-41(52-43)39-13-14-40(51-39)42-16-18-44(53-42)50(47-35(9)23-29(3)24-36(47)10)48-37(11)25-30(4)26-38(48)12;1-5-29-49-33(13-1)37-17-9-21-41(53-37)45-25-26-46(42-22-10-18-38(54-42)34-14-2-6-30-50-34)57(45)47(43-23-11-19-39(55-43)35-15-3-7-31-51-35)27-28-48(57)44-24-12-20-40(56-44)36-16-4-8-32-52-36;44-42(45,46)41(43(47,48)49,35-23-19-33(20-24-35)39-52-50-37(54-39)31-15-11-29(12-16-31)27-7-3-1-4-8-27)36-25-21-34(22-26-36)40-53-51-38(55-40)32-17-13-30(14-18-32)28-9-5-2-6-10-28;1-41(2,3)33-25-21-31(22-26-33)39-45-43-37(47(39)35-13-9-7-10-14-35)29-17-19-30(20-18-29)38-44-46-40(48(38)36-15-11-8-12-16-36)32-23-27-34(28-24-32)42(4,5)6;;;;;/h7-28H,1-6H3;13-26H,1-12H3;1-32H;1-26H;7-28H,1-6H3;5*1H4
InChIKeyKLSFJEUAEKXMHB-UHFFFAOYSA-N
MW3664.30 g/mol
LogP56.94
Rot. Bonds34

About [5-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane;2-(4-tert-butylphenyl)-5-[2'-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9'-spirobi[fluorene]-2-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole;2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole;methane;2-pyridin-2-yl-6-[1,4,9-tris(6-pyridin-2-yl-2-pyridinyl)-5-silaspiro[4.4]nona-1,3,6,8-tetraen-6-yl]pyridine

[5-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane;2-(4-tert-butylphenyl)-5-[2'-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9'-spirobi[fluorene]-2-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole;2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole;methane;2-pyridin-2-yl-6-[1,4,9-tris(6-pyridin-2-yl-2-pyridinyl)-5-silaspiro[4.4]nona-1,3,6,8-tetraen-6-yl]pyridine (PubChem CID 159171214) has the molecular formula C235H208B2F6N22O4S3Si and a molecular weight of 3664.30 g/mol. Its IUPAC name is [5-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane;2-(4-tert-butylphenyl)-5-[2'-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9'-spirobi[fluorene]-2-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole;2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole;methane;2-pyridin-2-yl-6-[1,4,9-tris(6-pyridin-2-yl-2-pyridinyl)-5-silaspiro[4.4]nona-1,3,6,8-tetraen-6-yl]pyridine.

Molecular Properties

Compound Name[5-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane;2-(4-tert-butylphenyl)-5-[2'-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9'-spirobi[fluorene]-2-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole;2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole;methane;2-pyridin-2-yl-6-[1,4,9-tris(6-pyridin-2-yl-2-pyridinyl)-5-silaspiro[4.4]nona-1,3,6,8-tetraen-6-yl]pyridine
PubChem CID159171214
Molecular FormulaC235H208B2F6N22O4S3Si
Molecular Weight3664.30 g/mol
Exact Mass3661.58
IUPAC Name[5-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane;2-(4-tert-butylphenyl)-5-[2'-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9'-spirobi[fluorene]-2-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole;2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole;methane;2-pyridin-2-yl-6-[1,4,9-tris(6-pyridin-2-yl-2-pyridinyl)-5-silaspiro[4.4]nona-1,3,6,8-tetraen-6-yl]pyridine
SMILESC.C.C.C.C.C1=C(c2cccc(-c3ccccn3)n2)[Si]2(C(c3cccc(-c4ccccn4)n3)=C1)C(c1cccc(-c3ccccn3)n1)=CC=C2c1cccc(-c2ccccn2)n1.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)n4-c4ccccc4)cc3)n2-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(-c5nnc(-c6ccc(C(C)(C)C)cc6)o5)cc43)o2)cc1.Cc1cc(C)c(B(c2ccc(-c3ccc(-c4ccc(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)s4)s3)s2)c2c(C)cc(C)cc2C)c(C)c1.FC(F)(F)C(c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1)(c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1)C(F)(F)F
InChIInChI=1S/C49H40N4O2.C48H50B2S3.C48H32N8Si.C43H26F6N4O2.C42H40N6.5CH4/c1-47(2,3)33-21-15-29(16-22-33)43-50-52-45(54-43)31-19-25-37-35-11-7-9-13-39(35)49(41(37)27-31)40-14-10-8-12-36(40)38-26-20-32(28-42(38)49)46-53-51-44(55-46)30-17-23-34(24-18-30)48(4,5)6;1-27-19-31(5)45(32(6)20-27)49(46-33(7)21-28(2)22-34(46)8)43-17-15-41(52-43)39-13-14-40(51-39)42-16-18-44(53-42)50(47-35(9)23-29(3)24-36(47)10)48-37(11)25-30(4)26-38(48)12;1-5-29-49-33(13-1)37-17-9-21-41(53-37)45-25-26-46(42-22-10-18-38(54-42)34-14-2-6-30-50-34)57(45)47(43-23-11-19-39(55-43)35-15-3-7-31-51-35)27-28-48(57)44-24-12-20-40(56-44)36-16-4-8-32-52-36;44-42(45,46)41(43(47,48)49,35-23-19-33(20-24-35)39-52-50-37(54-39)31-15-11-29(12-16-31)27-7-3-1-4-8-27)36-25-21-34(22-26-36)40-53-51-38(55-40)32-17-13-30(14-18-32)28-9-5-2-6-10-28;1-41(2,3)33-25-21-31(22-26-33)39-45-43-37(47(39)35-13-9-7-10-14-35)29-17-19-30(20-18-29)38-44-46-40(48(38)36-15-11-8-12-16-36)32-23-27-34(28-24-32)42(4,5)6;;;;;/h7-28H,1-6H3;13-26H,1-12H3;1-32H;1-26H;7-28H,1-6H3;5*1H4
InChIKeyKLSFJEUAEKXMHB-UHFFFAOYSA-N
XLogP56.94
TPSA320.22 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds34
Heavy Atoms273
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003664.30
LogP ≤ 556.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Analyze [5-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane;2-(4-tert-butylphenyl)-5-[2'-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9'-spirobi[fluorene]-2-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole;2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole;methane;2-pyridin-2-yl-6-[1,4,9-tris(6-pyridin-2-yl-2-pyridinyl)-5-silaspiro[4.4]nona-1,3,6,8-tetraen-6-yl]pyridine with MolForge

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Related Compounds

CID 157799194
CID 157799194
2-(4-tert-butylphenyl)-5-[2'-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9'-spirobi[fluorene]-2-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenyl-1,2,4-triazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;2-[1,1-dimethyl-3,4-diphenyl-5-(6-phenyl-2-pyridinyl)silol-2-yl]-6-pyridin-2-ylpyridine;1,1-dimethyl-2,3,4,5-tetraphenylsilole;2-[4-[4-[2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3-methylphenyl)-5-[4-[tris[4-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]phenyl]-1,3,4-oxadiazole
CID 158093473
CID 157259012
CID 157259012
2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;4,7-bis(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;2,7-dimethyl-9,9-diphenylfluorene;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-3-phenylthiophene;3,5-dimethyl-4-phenyl-1,2,4-triazole;2,5-dimethylpyrazine;2,5-dimethylpyridine;5,8-dimethylpyrido[3,4-b]pyrazine;2,5-dimethyl-1,3,4-thiadiazole;2,5-dimethylthiophene;4-isocyano-2,5-dimethylbenzonitrile;4-methyl-N-(4-methylphenyl)-N-phenylaniline;1-methyl-4-[(E)-prop-1-enyl]benzene;2,3,5-trimethylthiophene
CID 158048190
3,4-Dimethyl-5-phenyl-1,2,4-triazole;1-methyl-4-phenylbenzene;2-methyl-6-phenylnaphthalene;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-5-phenylpyridine;3-(4-methylphenyl)pyridine;2-(4-methylphenyl)pyrimidine;2-methyl-5-phenylpyrimidine;2-methyl-5-phenyl-1,3,4-thiadiazole;2-methyl-5-phenylthiophene;6-methyl-3-phenyl-1,2,4-triazine;2-methyl-5-pyridin-2-ylpyridine;2-methyl-5-pyridin-2-ylpyrimidine;2-methyl-5-pyrimidin-2-ylpyrimidine
CID 158649675
CID 159004922
CID 159004922
2-[3,5-Bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole;2-[3,5-bis(3-phenylquinoxalin-2-yl)phenyl]-3-phenylquinoxaline;[5-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane;3-(4-tert-butylphenyl)-5-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole;2-[2'-(1,10-phenanthrolin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-1,10-phenanthroline
CID 160948310
3-[4-[3-[9-[4-(2-Methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-4,5-diphenyl-1,2,4-triazole;2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole;2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-phenyl-1,3,4-thiadiazole;3-[5-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine;2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]-5-pyridin-3-yl-1,3,4-thiadiazole
CID 161739511

Frequently Asked Questions

What is the IUPAC name of [5-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane;2-(4-tert-butylphenyl)-5-[2'-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9'-spirobi[fluorene]-2-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole;2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole;methane;2-pyridin-2-yl-6-[1,4,9-tris(6-pyridin-2-yl-2-pyridinyl)-5-silaspiro[4.4]nona-1,3,6,8-tetraen-6-yl]pyridine?
The IUPAC name of [5-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane;2-(4-tert-butylphenyl)-5-[2'-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9'-spirobi[fluorene]-2-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole;2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole;methane;2-pyridin-2-yl-6-[1,4,9-tris(6-pyridin-2-yl-2-pyridinyl)-5-silaspiro[4.4]nona-1,3,6,8-tetraen-6-yl]pyridine (CID 159171214) is [5-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane;2-(4-tert-butylphenyl)-5-[2'-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9'-spirobi[fluorene]-2-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole;2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole;methane;2-pyridin-2-yl-6-[1,4,9-tris(6-pyridin-2-yl-2-pyridinyl)-5-silaspiro[4.4]nona-1,3,6,8-tetraen-6-yl]pyridine.
What is the SMILES notation for [5-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane;2-(4-tert-butylphenyl)-5-[2'-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9'-spirobi[fluorene]-2-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole;2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole;methane;2-pyridin-2-yl-6-[1,4,9-tris(6-pyridin-2-yl-2-pyridinyl)-5-silaspiro[4.4]nona-1,3,6,8-tetraen-6-yl]pyridine?
The canonical SMILES for [5-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane;2-(4-tert-butylphenyl)-5-[2'-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9'-spirobi[fluorene]-2-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole;2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole;methane;2-pyridin-2-yl-6-[1,4,9-tris(6-pyridin-2-yl-2-pyridinyl)-5-silaspiro[4.4]nona-1,3,6,8-tetraen-6-yl]pyridine is C.C.C.C.C.C1=C(c2cccc(-c3ccccn3)n2)[Si]2(C(c3cccc(-c4ccccn4)n3)=C1)C(c1cccc(-c3ccccn3)n1)=CC=C2c1cccc(-c2ccccn2)n1.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)n4-c4ccccc4)cc3)n2-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(-c5nnc(-c6ccc(C(C)(C)C)cc6)o5)cc43)o2)cc1.Cc1cc(C)c(B(c2ccc(-c3ccc(-c4ccc(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)s4)s3)s2)c2c(C)cc(C)cc2C)c(C)c1.FC(F)(F)C(c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1)(c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1)C(F)(F)F.
What is the InChIKey of [5-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane;2-(4-tert-butylphenyl)-5-[2'-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9'-spirobi[fluorene]-2-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole;2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole;methane;2-pyridin-2-yl-6-[1,4,9-tris(6-pyridin-2-yl-2-pyridinyl)-5-silaspiro[4.4]nona-1,3,6,8-tetraen-6-yl]pyridine?
The InChIKey is KLSFJEUAEKXMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N4O2.C48H50B2S3.C48H32N8Si.C43H26F6N4O2.C42H40N6.5CH4/c1-47(2,3)33-21-15-29(16-22-33)43-50-52-45(54-43)31-19-25-37-35-11-7-9-13-39(35)49(41(37)27-31)40-14-10-8-12-36(40)38-26-20-32(28-42(38)49)46-53-51-44(55-46)30-17-23-34(24-18-30)48(4,5)6;1-27-19-31(5)45(32(6)20-27)49(46-33(7)21-28(2)22-34(46)8)43-17-15-41(52-43)39-13-14-40(51-39)42-16-18-44(53-42)50(47-35(9)23-29(3)24-36(47)10)48-37(11)25-30(4)26-38(48)12;1-5-29-49-33(13-1)37-17-9-21-41(53-37)45-25-26-46(42-22-10-18-38(54-42)34-14-2-6-30-50-34)57(45)47(43-23-11-19-39(55-43)35-15-3-7-31-51-35)27-28-48(57)44-24-12-20-40(56-44)36-16-4-8-32-52-36;44-42(45,46)41(43(47,48)49,35-23-19-33(20-24-35)39-52-50-37(54-39)31-15-11-29(12-16-31)27-7-3-1-4-8-27)36-25-21-34(22-26-36)40-53-51-38(55-40)32-17-13-30(14-18-32)28-9-5-2-6-10-28;1-41(2,3)33-25-21-31(22-26-33)39-45-43-37(47(39)35-13-9-7-10-14-35)29-17-19-30(20-18-29)38-44-46-40(48(38)36-15-11-8-12-16-36)32-23-27-34(28-24-32)42(4,5)6;;;;;/h7-28H,1-6H3;13-26H,1-12H3;1-32H;1-26H;7-28H,1-6H3;5*1H4.
What are the key properties of [5-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane;2-(4-tert-butylphenyl)-5-[2'-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9'-spirobi[fluorene]-2-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole;2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole;methane;2-pyridin-2-yl-6-[1,4,9-tris(6-pyridin-2-yl-2-pyridinyl)-5-silaspiro[4.4]nona-1,3,6,8-tetraen-6-yl]pyridine?
[5-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane;2-(4-tert-butylphenyl)-5-[2'-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9'-spirobi[fluorene]-2-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole;2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole;methane;2-pyridin-2-yl-6-[1,4,9-tris(6-pyridin-2-yl-2-pyridinyl)-5-silaspiro[4.4]nona-1,3,6,8-tetraen-6-yl]pyridine has a molecular weight of 3664.30 g/mol, XLogP of 56.94, 34 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane;2-(4-tert-butylphenyl)-5-[2'-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9'-spirobi[fluorene]-2-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole;2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole;methane;2-pyridin-2-yl-6-[1,4,9-tris(6-pyridin-2-yl-2-pyridinyl)-5-silaspiro[4.4]nona-1,3,6,8-tetraen-6-yl]pyridine is sourced from PubChem (CID 159171214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).