3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole

C47H51N3 — CID 164927643

IUPAC3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole
SMILESCCCCCCC1(c2cccc(-c3cccc(-c4nnc(C(C)(C)CCCC)n4-c4ccccc4C)c3)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C47H51N3/c1-6-8-10-17-31-47(41-27-14-12-25-39(41)40-26-13-15-28-42(40)47)38-24-19-22-36(33-38)35-21-18-23-37(32-35)44-48-49-45(46(4,5)30-9-7-2)50(44)43-29-16-11-20-34(43)3/h11-16,18-29,32-33H,6-10,17,30-31H2,1-5H3
InChIKeyMNUBURIMYYWEDT-UHFFFAOYSA-N
MW657.95 g/mol
LogP12.66
Rot. Bonds13

About 3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole

3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole (PubChem CID 164927643) has the molecular formula C47H51N3 and a molecular weight of 657.95 g/mol. Its IUPAC name is 3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole
PubChem CID164927643
Molecular FormulaC47H51N3
Molecular Weight657.95 g/mol
Exact Mass657.41
IUPAC Name3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole
SMILESCCCCCCC1(c2cccc(-c3cccc(-c4nnc(C(C)(C)CCCC)n4-c4ccccc4C)c3)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C47H51N3/c1-6-8-10-17-31-47(41-27-14-12-25-39(41)40-26-13-15-28-42(40)47)38-24-19-22-36(33-38)35-21-18-23-37(32-35)44-48-49-45(46(4,5)30-9-7-2)50(44)43-29-16-11-20-34(43)3/h11-16,18-29,32-33H,6-10,17,30-31H2,1-5H3
InChIKeyMNUBURIMYYWEDT-UHFFFAOYSA-N
XLogP12.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.95
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-5-[3-(9-hexylfluoren-9-yl)benzene-6-id-1-yl]-1,2,4-triazole;iridium
CID 164927689
3-(2-methylhexan-2-yl)-4-(2-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenyl]-1,2,4-triazole
CID 164927645
4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole
CID 131973940
4-(2-hexylphenyl)-3-(2-methylpentan-2-yl)-5-(3-propan-2-ylphenyl)-1,2,4-triazole
CID 131974021
9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-9-nonylfluorene;ethane
CID 145357210
3-(3-ethylphenyl)-5-(4-hexyl-2,6-dimethylphenyl)-4-(2-methylphenyl)-1,2,4-triazole
CID 131974038
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
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
4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-methylphenyl)-1,2,4-triazole;iridium;3-methylbenzohydrazide
CID 157280457
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole
CID 118544171

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole (CID 164927643) is 3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole is CCCCCCC1(c2cccc(-c3cccc(-c4nnc(C(C)(C)CCCC)n4-c4ccccc4C)c3)c2)c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is MNUBURIMYYWEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N3/c1-6-8-10-17-31-47(41-27-14-12-25-39(41)40-26-13-15-28-42(40)47)38-24-19-22-36(33-38)35-21-18-23-37(32-35)44-48-49-45(46(4,5)30-9-7-2)50(44)43-29-16-11-20-34(43)3/h11-16,18-29,32-33H,6-10,17,30-31H2,1-5H3.
What are the key properties of 3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole?
3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 657.95 g/mol, XLogP of 12.66, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 164927643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).