2,7-bis[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene

C125H162 — CID 101048518

IUPAC2,7-bis[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5cc(-c7ccc8c(c7)C(CCCCCC)(CCCCCC)c7cc(-c9ccc%10c(c9)C(CCCCCC)(CCCCCC)c9ccccc9-%10)ccc7-8)ccc5-6)ccc3-4)cc21
InChIInChI=1S/C125H162/c1-11-21-31-45-75-121(76-46-32-22-12-2)111-57-43-41-55-101(111)103-67-59-93(85-113(103)121)95-61-69-105-107-71-63-97(89-117(107)123(115(105)87-95,79-49-35-25-15-5)80-50-36-26-16-6)99-65-73-109-110-74-66-100(92-120(110)125(119(109)91-99,83-53-39-29-19-9)84-54-40-30-20-10)98-64-72-108-106-70-62-96(88-116(106)124(118(108)90-98,81-51-37-27-17-7)82-52-38-28-18-8)94-60-68-104-102-56-42-44-58-112(102)122(114(104)86-94,77-47-33-23-13-3)78-48-34-24-14-4/h41-44,55-74,85-92H,11-40,45-54,75-84H2,1-10H3
InChIKeyTVXCBXXCRCVJIC-UHFFFAOYSA-N
MW1664.67 g/mol
LogP39.39
Rot. Bonds54

About 2,7-bis[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene

2,7-bis[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene (PubChem CID 101048518) has the molecular formula C125H162 and a molecular weight of 1664.67 g/mol. Its IUPAC name is 2,7-bis[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene.

Molecular Properties

Compound Name2,7-bis[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
PubChem CID101048518
Molecular FormulaC125H162
Molecular Weight1664.67 g/mol
Exact Mass1663.27
IUPAC Name2,7-bis[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5cc(-c7ccc8c(c7)C(CCCCCC)(CCCCCC)c7cc(-c9ccc%10c(c9)C(CCCCCC)(CCCCCC)c9ccccc9-%10)ccc7-8)ccc5-6)ccc3-4)cc21
InChIInChI=1S/C125H162/c1-11-21-31-45-75-121(76-46-32-22-12-2)111-57-43-41-55-101(111)103-67-59-93(85-113(103)121)95-61-69-105-107-71-63-97(89-117(107)123(115(105)87-95,79-49-35-25-15-5)80-50-36-26-16-6)99-65-73-109-110-74-66-100(92-120(110)125(119(109)91-99,83-53-39-29-19-9)84-54-40-30-20-10)98-64-72-108-106-70-62-96(88-116(106)124(118(108)90-98,81-51-37-27-17-7)82-52-38-28-18-8)94-60-68-104-102-56-42-44-58-112(102)122(114(104)86-94,77-47-33-23-13-3)78-48-34-24-14-4/h41-44,55-74,85-92H,11-40,45-54,75-84H2,1-10H3
InChIKeyTVXCBXXCRCVJIC-UHFFFAOYSA-N
XLogP39.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds54
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001664.67
LogP ≤ 539.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene?
The IUPAC name of 2,7-bis[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene (CID 101048518) is 2,7-bis[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene.
What is the SMILES notation for 2,7-bis[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene?
The canonical SMILES for 2,7-bis[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5cc(-c7ccc8c(c7)C(CCCCCC)(CCCCCC)c7cc(-c9ccc%10c(c9)C(CCCCCC)(CCCCCC)c9ccccc9-%10)ccc7-8)ccc5-6)ccc3-4)cc21.
What is the InChIKey of 2,7-bis[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene?
The InChIKey is TVXCBXXCRCVJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C125H162/c1-11-21-31-45-75-121(76-46-32-22-12-2)111-57-43-41-55-101(111)103-67-59-93(85-113(103)121)95-61-69-105-107-71-63-97(89-117(107)123(115(105)87-95,79-49-35-25-15-5)80-50-36-26-16-6)99-65-73-109-110-74-66-100(92-120(110)125(119(109)91-99,83-53-39-29-19-9)84-54-40-30-20-10)98-64-72-108-106-70-62-96(88-116(106)124(118(108)90-98,81-51-37-27-17-7)82-52-38-28-18-8)94-60-68-104-102-56-42-44-58-112(102)122(114(104)86-94,77-47-33-23-13-3)78-48-34-24-14-4/h41-44,55-74,85-92H,11-40,45-54,75-84H2,1-10H3.
What are the key properties of 2,7-bis[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene?
2,7-bis[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene has a molecular weight of 1664.67 g/mol, XLogP of 39.39, 54 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene is sourced from PubChem (CID 101048518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).