2-(9,9-dioctylfluoren-2-yl)-9,9-bis(4-hexa-1,3,5-triynoxyphenyl)-5-(9-methyl-9-octylfluoren-2-yl)fluorene

C88H84O2 — CID 59281016

IUPAC2-(9,9-dioctylfluoren-2-yl)-9,9-bis(4-hexa-1,3,5-triynoxyphenyl)-5-(9-methyl-9-octylfluoren-2-yl)fluorene
SMILESC#CC#CC#COc1ccc(C2(c3ccc(OC#CC#CC#C)cc3)c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)ccc3-c3c(-c4ccc5c(c4)C(C)(CCCCCCCC)c4ccccc4-5)cccc32)cc1
InChIInChI=1S/C88H84O2/c1-7-12-17-22-25-32-58-86(6)79-41-30-28-38-74(79)76-56-46-68(65-82(76)86)73-40-37-43-81-85(73)78-57-45-67(66-44-55-77-75-39-29-31-42-80(75)87(83(77)63-66,59-33-26-23-18-13-8-2)60-34-27-24-19-14-9-3)64-84(78)88(81,69-47-51-71(52-48-69)89-61-35-20-15-10-4)70-49-53-72(54-50-70)90-62-36-21-16-11-5/h4-5,28-31,37-57,63-65H,7-9,12-14,17-19,22-27,32-34,58-60H2,1-3,6H3
InChIKeyHEMLUUADCFGCQU-UHFFFAOYSA-N
MW1173.64 g/mol
LogP22.14
Rot. Bonds27

About 2-(9,9-dioctylfluoren-2-yl)-9,9-bis(4-hexa-1,3,5-triynoxyphenyl)-5-(9-methyl-9-octylfluoren-2-yl)fluorene

2-(9,9-dioctylfluoren-2-yl)-9,9-bis(4-hexa-1,3,5-triynoxyphenyl)-5-(9-methyl-9-octylfluoren-2-yl)fluorene (PubChem CID 59281016) has the molecular formula C88H84O2 and a molecular weight of 1173.64 g/mol. Its IUPAC name is 2-(9,9-dioctylfluoren-2-yl)-9,9-bis(4-hexa-1,3,5-triynoxyphenyl)-5-(9-methyl-9-octylfluoren-2-yl)fluorene.

Molecular Properties

Compound Name2-(9,9-dioctylfluoren-2-yl)-9,9-bis(4-hexa-1,3,5-triynoxyphenyl)-5-(9-methyl-9-octylfluoren-2-yl)fluorene
PubChem CID59281016
Molecular FormulaC88H84O2
Molecular Weight1173.64 g/mol
Exact Mass1172.65
IUPAC Name2-(9,9-dioctylfluoren-2-yl)-9,9-bis(4-hexa-1,3,5-triynoxyphenyl)-5-(9-methyl-9-octylfluoren-2-yl)fluorene
SMILESC#CC#CC#COc1ccc(C2(c3ccc(OC#CC#CC#C)cc3)c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)ccc3-c3c(-c4ccc5c(c4)C(C)(CCCCCCCC)c4ccccc4-5)cccc32)cc1
InChIInChI=1S/C88H84O2/c1-7-12-17-22-25-32-58-86(6)79-41-30-28-38-74(79)76-56-46-68(65-82(76)86)73-40-37-43-81-85(73)78-57-45-67(66-44-55-77-75-39-29-31-42-80(75)87(83(77)63-66,59-33-26-23-18-13-8-2)60-34-27-24-19-14-9-3)64-84(78)88(81,69-47-51-71(52-48-69)89-61-35-20-15-10-4)70-49-53-72(54-50-70)90-62-36-21-16-11-5/h4-5,28-31,37-57,63-65H,7-9,12-14,17-19,22-27,32-34,58-60H2,1-3,6H3
InChIKeyHEMLUUADCFGCQU-UHFFFAOYSA-N
XLogP22.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.64
LogP ≤ 522.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-(4-hexa-1,3,5-triynoxyphenyl)-2-[9-(4-hexa-1,3,5-triynoxyphenyl)-9-(4-hexoxyphenyl)-5-methylfluoren-2-yl]-9-(4-hexoxyphenyl)-7-methylfluorene;molecular hydrogen
CID 157077120
CID 101438381
CID 101438381
2-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-7-(4-methoxyphenyl)fluorene
CID 102433648
9,9-dihexyl-2-[4-(4-methoxyphenyl)phenyl]fluorene
CID 102433644
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2-(4-bromophenyl)-9-methyl-9-octylfluorene
CID 134581594
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
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
2-chloro-7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluorene
CID 138569718
ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate
CID 67476761
2-(4-bromo-3,5-dimethylphenyl)-7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 145436592

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dioctylfluoren-2-yl)-9,9-bis(4-hexa-1,3,5-triynoxyphenyl)-5-(9-methyl-9-octylfluoren-2-yl)fluorene?
The IUPAC name of 2-(9,9-dioctylfluoren-2-yl)-9,9-bis(4-hexa-1,3,5-triynoxyphenyl)-5-(9-methyl-9-octylfluoren-2-yl)fluorene (CID 59281016) is 2-(9,9-dioctylfluoren-2-yl)-9,9-bis(4-hexa-1,3,5-triynoxyphenyl)-5-(9-methyl-9-octylfluoren-2-yl)fluorene.
What is the SMILES notation for 2-(9,9-dioctylfluoren-2-yl)-9,9-bis(4-hexa-1,3,5-triynoxyphenyl)-5-(9-methyl-9-octylfluoren-2-yl)fluorene?
The canonical SMILES for 2-(9,9-dioctylfluoren-2-yl)-9,9-bis(4-hexa-1,3,5-triynoxyphenyl)-5-(9-methyl-9-octylfluoren-2-yl)fluorene is C#CC#CC#COc1ccc(C2(c3ccc(OC#CC#CC#C)cc3)c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)ccc3-c3c(-c4ccc5c(c4)C(C)(CCCCCCCC)c4ccccc4-5)cccc32)cc1.
What is the InChIKey of 2-(9,9-dioctylfluoren-2-yl)-9,9-bis(4-hexa-1,3,5-triynoxyphenyl)-5-(9-methyl-9-octylfluoren-2-yl)fluorene?
The InChIKey is HEMLUUADCFGCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H84O2/c1-7-12-17-22-25-32-58-86(6)79-41-30-28-38-74(79)76-56-46-68(65-82(76)86)73-40-37-43-81-85(73)78-57-45-67(66-44-55-77-75-39-29-31-42-80(75)87(83(77)63-66,59-33-26-23-18-13-8-2)60-34-27-24-19-14-9-3)64-84(78)88(81,69-47-51-71(52-48-69)89-61-35-20-15-10-4)70-49-53-72(54-50-70)90-62-36-21-16-11-5/h4-5,28-31,37-57,63-65H,7-9,12-14,17-19,22-27,32-34,58-60H2,1-3,6H3.
What are the key properties of 2-(9,9-dioctylfluoren-2-yl)-9,9-bis(4-hexa-1,3,5-triynoxyphenyl)-5-(9-methyl-9-octylfluoren-2-yl)fluorene?
2-(9,9-dioctylfluoren-2-yl)-9,9-bis(4-hexa-1,3,5-triynoxyphenyl)-5-(9-methyl-9-octylfluoren-2-yl)fluorene has a molecular weight of 1173.64 g/mol, XLogP of 22.14, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dioctylfluoren-2-yl)-9,9-bis(4-hexa-1,3,5-triynoxyphenyl)-5-(9-methyl-9-octylfluoren-2-yl)fluorene is sourced from PubChem (CID 59281016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).