4-(9,9-dioctylfluoren-2-yl)-1-phenyltriazole

C37H47N3 — CID 102447604

IUPAC4-(9,9-dioctylfluoren-2-yl)-1-phenyltriazole
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3cn(-c4ccccc4)nn3)cc21
InChIInChI=1S/C37H47N3/c1-3-5-7-9-11-18-26-37(27-19-12-10-8-6-4-2)34-23-17-16-22-32(34)33-25-24-30(28-35(33)37)36-29-40(39-38-36)31-20-14-13-15-21-31/h13-17,20-25,28-29H,3-12,18-19,26-27H2,1-2H3
InChIKeyHJXUWHWULWRTAN-UHFFFAOYSA-N
MW533.80 g/mol
LogP10.70
Rot. Bonds16

About 4-(9,9-dioctylfluoren-2-yl)-1-phenyltriazole

4-(9,9-dioctylfluoren-2-yl)-1-phenyltriazole (PubChem CID 102447604) has the molecular formula C37H47N3 and a molecular weight of 533.80 g/mol. Its IUPAC name is 4-(9,9-dioctylfluoren-2-yl)-1-phenyltriazole.

Molecular Properties

Compound Name4-(9,9-dioctylfluoren-2-yl)-1-phenyltriazole
PubChem CID102447604
Molecular FormulaC37H47N3
Molecular Weight533.80 g/mol
Exact Mass533.38
IUPAC Name4-(9,9-dioctylfluoren-2-yl)-1-phenyltriazole
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3cn(-c4ccccc4)nn3)cc21
InChIInChI=1S/C37H47N3/c1-3-5-7-9-11-18-26-37(27-19-12-10-8-6-4-2)34-23-17-16-22-32(34)33-25-24-30(28-35(33)37)36-29-40(39-38-36)31-20-14-13-15-21-31/h13-17,20-25,28-29H,3-12,18-19,26-27H2,1-2H3
InChIKeyHJXUWHWULWRTAN-UHFFFAOYSA-N
XLogP10.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.80
LogP ≤ 510.70
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

9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole
CID 58609302
2-[6-[1-[4-[4-[9,9-didodecyl-7-[1-[4-[4-[5-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]phenyl]triazol-4-yl]fluoren-2-yl]triazol-1-yl]phenyl]triazol-4-yl]-3-pyridinyl]ethynyl-tri(propan-2-yl)silane
CID 102517739
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
2-ethenyl-9,9-dihexylfluorene
CID 86189845
9,9-didecylfluorene
CID 5135289

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dioctylfluoren-2-yl)-1-phenyltriazole?
The IUPAC name of 4-(9,9-dioctylfluoren-2-yl)-1-phenyltriazole (CID 102447604) is 4-(9,9-dioctylfluoren-2-yl)-1-phenyltriazole.
What is the SMILES notation for 4-(9,9-dioctylfluoren-2-yl)-1-phenyltriazole?
The canonical SMILES for 4-(9,9-dioctylfluoren-2-yl)-1-phenyltriazole is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3cn(-c4ccccc4)nn3)cc21.
What is the InChIKey of 4-(9,9-dioctylfluoren-2-yl)-1-phenyltriazole?
The InChIKey is HJXUWHWULWRTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3/c1-3-5-7-9-11-18-26-37(27-19-12-10-8-6-4-2)34-23-17-16-22-32(34)33-25-24-30(28-35(33)37)36-29-40(39-38-36)31-20-14-13-15-21-31/h13-17,20-25,28-29H,3-12,18-19,26-27H2,1-2H3.
What are the key properties of 4-(9,9-dioctylfluoren-2-yl)-1-phenyltriazole?
4-(9,9-dioctylfluoren-2-yl)-1-phenyltriazole has a molecular weight of 533.80 g/mol, XLogP of 10.70, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9-dioctylfluoren-2-yl)-1-phenyltriazole is sourced from PubChem (CID 102447604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).