3-(4-tert-butylphenyl)-5-[4-[7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole

C77H84N6 — CID 101482227

IUPAC3-(4-tert-butylphenyl)-5-[4-[7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)n4-c4ccccc4)cc3)ccc2-c2ccc(-c3ccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)n4-c4ccccc4)cc3)cc21
InChIInChI=1S/C77H84N6/c1-9-11-13-15-17-25-51-77(52-26-18-16-14-12-10-2)69-53-61(55-31-35-57(36-32-55)71-78-80-73(82(71)65-27-21-19-22-28-65)59-39-45-63(46-40-59)75(3,4)5)43-49-67(69)68-50-44-62(54-70(68)77)56-33-37-58(38-34-56)72-79-81-74(83(72)66-29-23-20-24-30-66)60-41-47-64(48-42-60)76(6,7)8/h19-24,27-50,53-54H,9-18,25-26,51-52H2,1-8H3
InChIKeyXZJYXKURLBFQEO-UHFFFAOYSA-N
MW1093.56 g/mol
LogP21.21
Rot. Bonds22

About 3-(4-tert-butylphenyl)-5-[4-[7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole

3-(4-tert-butylphenyl)-5-[4-[7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole (PubChem CID 101482227) has the molecular formula C77H84N6 and a molecular weight of 1093.56 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[4-[7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[4-[7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole
PubChem CID101482227
Molecular FormulaC77H84N6
Molecular Weight1093.56 g/mol
Exact Mass1092.68
IUPAC Name3-(4-tert-butylphenyl)-5-[4-[7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)n4-c4ccccc4)cc3)ccc2-c2ccc(-c3ccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)n4-c4ccccc4)cc3)cc21
InChIInChI=1S/C77H84N6/c1-9-11-13-15-17-25-51-77(52-26-18-16-14-12-10-2)69-53-61(55-31-35-57(36-32-55)71-78-80-73(82(71)65-27-21-19-22-28-65)59-39-45-63(46-40-59)75(3,4)5)43-49-67(69)68-50-44-62(54-70(68)77)56-33-37-58(38-34-56)72-79-81-74(83(72)66-29-23-20-24-30-66)60-41-47-64(48-42-60)76(6,7)8/h19-24,27-50,53-54H,9-18,25-26,51-52H2,1-8H3
InChIKeyXZJYXKURLBFQEO-UHFFFAOYSA-N
XLogP21.21
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.56
LogP ≤ 521.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-tert-butylphenyl)-5-[4-[7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole with MolForge

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Related Compounds

9,9-dibutyl-7-[9,9-dibutyl-7-[9,9-dibutyl-7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]fluoren-2-yl]fluoren-2-yl]-N,N-diphenylfluoren-2-amine
CID 102039010
3-(4-tert-butylphenyl)-5-[3-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 101412676
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
2-(4-tert-butylphenyl)-5-[4-[7-(7-carbazol-9-yl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]-1,3,4-oxadiazole
CID 102451900
N-[4-[4-[4-[9-[4-(N-(4-tert-butylphenyl)anilino)phenyl]fluoren-9-yl]-N-[4-[9-[4-[N-(4-tert-butylphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]fluoren-9-yl]phenyl]anilino]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 59404152
2-(4-tert-butylphenyl)-5-(9,9-dihexylfluoren-2-yl)pyridine
CID 122395424
3,6-ditert-butyl-9-[4-[4-[3-[9-[9-(4-tert-butylphenyl)-6-methylcarbazol-3-yl]fluoren-9-yl]-6-[9-[9-(4-tert-butylphenyl)-6-(7-methyl-9,9-dioctylfluoren-2-yl)carbazol-3-yl]fluoren-9-yl]carbazol-9-yl]phenyl]phenyl]carbazole
CID 59404178
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2-[4-[9,9-dihexyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 101441891
7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9-dihexyl-N,N-diphenylfluoren-2-amine
CID 102597851
2-(4-tert-butylphenyl)-7-[7-[7-[7-(4-tert-butylphenyl)-9,9-dipropylfluoren-2-yl]-9,9-dipropylfluoren-2-yl]-9,9-dipropylfluoren-2-yl]-9,9-dipropylfluorene
CID 100964700
(4-methylphenyl)-[4-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-phenyl-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]silane
CID 123637096

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[4-[7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[4-[7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole (CID 101482227) is 3-(4-tert-butylphenyl)-5-[4-[7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[4-[7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[4-[7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)n4-c4ccccc4)cc3)ccc2-c2ccc(-c3ccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)n4-c4ccccc4)cc3)cc21.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[4-[7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole?
The InChIKey is XZJYXKURLBFQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H84N6/c1-9-11-13-15-17-25-51-77(52-26-18-16-14-12-10-2)69-53-61(55-31-35-57(36-32-55)71-78-80-73(82(71)65-27-21-19-22-28-65)59-39-45-63(46-40-59)75(3,4)5)43-49-67(69)68-50-44-62(54-70(68)77)56-33-37-58(38-34-56)72-79-81-74(83(72)66-29-23-20-24-30-66)60-41-47-64(48-42-60)76(6,7)8/h19-24,27-50,53-54H,9-18,25-26,51-52H2,1-8H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[4-[7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole?
3-(4-tert-butylphenyl)-5-[4-[7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole has a molecular weight of 1093.56 g/mol, XLogP of 21.21, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[4-[7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 101482227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).