4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2-octylbenzotriazole

C88H133N3O2 — CID 168726796

IUPAC4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2-octylbenzotriazole
SMILESCCCCCCCCOc1c(OCCCCCCCC)c(-c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2ccccc2-3)c2nn(CCCCCCCC)nc2c1-c1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1ccccc1-2
InChIInChI=1S/C88H133N3O2/c1-8-15-22-29-36-47-62-87(63-48-37-30-23-16-9-2)77-56-45-43-54-73(77)75-60-58-71(69-79(75)87)81-83-84(90-91(89-83)66-51-40-33-26-19-12-5)82(86(93-68-53-42-35-28-21-14-7)85(81)92-67-52-41-34-27-20-13-6)72-59-61-76-74-55-44-46-57-78(74)88(80(76)70-72,64-49-38-31-24-17-10-3)65-50-39-32-25-18-11-4/h43-46,54-61,69-70H,8-42,47-53,62-68H2,1-7H3
InChIKeyCTIQIJZAVVCUOE-UHFFFAOYSA-N
MW1265.05 g/mol
LogP28.14
Rot. Bonds53

About 4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2-octylbenzotriazole

4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2-octylbenzotriazole (PubChem CID 168726796) has the molecular formula C88H133N3O2 and a molecular weight of 1265.05 g/mol. Its IUPAC name is 4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2-octylbenzotriazole.

Molecular Properties

Compound Name4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2-octylbenzotriazole
PubChem CID168726796
Molecular FormulaC88H133N3O2
Molecular Weight1265.05 g/mol
Exact Mass1264.04
IUPAC Name4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2-octylbenzotriazole
SMILESCCCCCCCCOc1c(OCCCCCCCC)c(-c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2ccccc2-3)c2nn(CCCCCCCC)nc2c1-c1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1ccccc1-2
InChIInChI=1S/C88H133N3O2/c1-8-15-22-29-36-47-62-87(63-48-37-30-23-16-9-2)77-56-45-43-54-73(77)75-60-58-71(69-79(75)87)81-83-84(90-91(89-83)66-51-40-33-26-19-12-5)82(86(93-68-53-42-35-28-21-14-7)85(81)92-67-52-41-34-27-20-13-6)72-59-61-76-74-55-44-46-57-78(74)88(80(76)70-72,64-49-38-31-24-17-10-3)65-50-39-32-25-18-11-4/h43-46,54-61,69-70H,8-42,47-53,62-68H2,1-7H3
InChIKeyCTIQIJZAVVCUOE-UHFFFAOYSA-N
XLogP28.14
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds53
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001265.05
LogP ≤ 528.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 168726779
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
9-(9,9-dihexylfluoren-2-yl)anthracene
CID 71619170
6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline
CID 122383256
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 58961748
carbanide;1-(9,9-dihexylfluoren-2-yl)naphthalen-2-ol;titanium(3+)
CID 59270127
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene
CID 58782718
9,9-dihexyl-2-[4-(4-methoxyphenyl)phenyl]fluorene
CID 102433644
2-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-7-(4-methoxyphenyl)fluorene
CID 102433648

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2-octylbenzotriazole?
The IUPAC name of 4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2-octylbenzotriazole (CID 168726796) is 4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2-octylbenzotriazole.
What is the SMILES notation for 4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2-octylbenzotriazole?
The canonical SMILES for 4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2-octylbenzotriazole is CCCCCCCCOc1c(OCCCCCCCC)c(-c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2ccccc2-3)c2nn(CCCCCCCC)nc2c1-c1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1ccccc1-2.
What is the InChIKey of 4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2-octylbenzotriazole?
The InChIKey is CTIQIJZAVVCUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H133N3O2/c1-8-15-22-29-36-47-62-87(63-48-37-30-23-16-9-2)77-56-45-43-54-73(77)75-60-58-71(69-79(75)87)81-83-84(90-91(89-83)66-51-40-33-26-19-12-5)82(86(93-68-53-42-35-28-21-14-7)85(81)92-67-52-41-34-27-20-13-6)72-59-61-76-74-55-44-46-57-78(74)88(80(76)70-72,64-49-38-31-24-17-10-3)65-50-39-32-25-18-11-4/h43-46,54-61,69-70H,8-42,47-53,62-68H2,1-7H3.
What are the key properties of 4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2-octylbenzotriazole?
4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2-octylbenzotriazole has a molecular weight of 1265.05 g/mol, XLogP of 28.14, 53 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2-octylbenzotriazole is sourced from PubChem (CID 168726796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).