4-(2,5-dihexylphenyl)-1-[7-(triazol-1-yl)-9H-fluoren-2-yl]triazole

C35H40N6 — CID 139213436

IUPAC4-(2,5-dihexylphenyl)-1-[7-(triazol-1-yl)-9H-fluoren-2-yl]triazole
SMILESCCCCCCc1ccc(CCCCCC)c(-c2cn(-c3ccc4c(c3)Cc3cc(-n5ccnn5)ccc3-4)nn2)c1
InChIInChI=1S/C35H40N6/c1-3-5-7-9-11-26-13-14-27(12-10-8-6-4-2)34(21-26)35-25-41(39-37-35)31-16-18-33-29(24-31)22-28-23-30(15-17-32(28)33)40-20-19-36-38-40/h13-21,23-25H,3-12,22H2,1-2H3
InChIKeyRMFAHUWDCKOZRH-UHFFFAOYSA-N
MW544.75 g/mol
LogP8.33
Rot. Bonds13

About 4-(2,5-dihexylphenyl)-1-[7-(triazol-1-yl)-9H-fluoren-2-yl]triazole

4-(2,5-dihexylphenyl)-1-[7-(triazol-1-yl)-9H-fluoren-2-yl]triazole (PubChem CID 139213436) has the molecular formula C35H40N6 and a molecular weight of 544.75 g/mol. Its IUPAC name is 4-(2,5-dihexylphenyl)-1-[7-(triazol-1-yl)-9H-fluoren-2-yl]triazole.

Molecular Properties

Compound Name4-(2,5-dihexylphenyl)-1-[7-(triazol-1-yl)-9H-fluoren-2-yl]triazole
PubChem CID139213436
Molecular FormulaC35H40N6
Molecular Weight544.75 g/mol
Exact Mass544.33
IUPAC Name4-(2,5-dihexylphenyl)-1-[7-(triazol-1-yl)-9H-fluoren-2-yl]triazole
SMILESCCCCCCc1ccc(CCCCCC)c(-c2cn(-c3ccc4c(c3)Cc3cc(-n5ccnn5)ccc3-4)nn2)c1
InChIInChI=1S/C35H40N6/c1-3-5-7-9-11-26-13-14-27(12-10-8-6-4-2)34(21-26)35-25-41(39-37-35)31-16-18-33-29(24-31)22-28-23-30(15-17-32(28)33)40-20-19-36-38-40/h13-21,23-25H,3-12,22H2,1-2H3
InChIKeyRMFAHUWDCKOZRH-UHFFFAOYSA-N
XLogP8.33
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.75
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-1-[7-(triazol-1-yl)-9H-fluoren-2-yl]triazole
CID 139213435
3-tricosyl-9H-fluorene
CID 141426174
3-hexyl-9H-fluorene
CID 141425158
2-hexyl-9H-fluorene
CID 2801684
3-docosyl-9H-fluorene
CID 141425169
2-decyl-9H-fluorene
CID 21095311
[1-(4-hexylphenyl)triazol-4-yl]methanol
CID 70928371
1-(7-nonyl-9H-fluoren-2-yl)ethanone
CID 12721144
1-(4-hexylphenyl)-4-(methoxymethyl)triazole
CID 121373808
3,9-dihexyl-12,14-dihydropentacene-5,7-dione
CID 23586534
1-[4-(5,5-dimethylhexyl)phenyl]triazole
CID 59154632
2-[4-(4-octyltriazol-1-yl)phenyl]ethanol
CID 72736019

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihexylphenyl)-1-[7-(triazol-1-yl)-9H-fluoren-2-yl]triazole?
The IUPAC name of 4-(2,5-dihexylphenyl)-1-[7-(triazol-1-yl)-9H-fluoren-2-yl]triazole (CID 139213436) is 4-(2,5-dihexylphenyl)-1-[7-(triazol-1-yl)-9H-fluoren-2-yl]triazole.
What is the SMILES notation for 4-(2,5-dihexylphenyl)-1-[7-(triazol-1-yl)-9H-fluoren-2-yl]triazole?
The canonical SMILES for 4-(2,5-dihexylphenyl)-1-[7-(triazol-1-yl)-9H-fluoren-2-yl]triazole is CCCCCCc1ccc(CCCCCC)c(-c2cn(-c3ccc4c(c3)Cc3cc(-n5ccnn5)ccc3-4)nn2)c1.
What is the InChIKey of 4-(2,5-dihexylphenyl)-1-[7-(triazol-1-yl)-9H-fluoren-2-yl]triazole?
The InChIKey is RMFAHUWDCKOZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6/c1-3-5-7-9-11-26-13-14-27(12-10-8-6-4-2)34(21-26)35-25-41(39-37-35)31-16-18-33-29(24-31)22-28-23-30(15-17-32(28)33)40-20-19-36-38-40/h13-21,23-25H,3-12,22H2,1-2H3.
What are the key properties of 4-(2,5-dihexylphenyl)-1-[7-(triazol-1-yl)-9H-fluoren-2-yl]triazole?
4-(2,5-dihexylphenyl)-1-[7-(triazol-1-yl)-9H-fluoren-2-yl]triazole has a molecular weight of 544.75 g/mol, XLogP of 8.33, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihexylphenyl)-1-[7-(triazol-1-yl)-9H-fluoren-2-yl]triazole is sourced from PubChem (CID 139213436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).