9-heptyl-2-[4-[4-[(2E,6E)-7-methoxyhepta-2,6-dienyl]phenyl]phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluoroheptyl)fluorene

C67H78F4O2 — CID 126501905

IUPAC9-heptyl-2-[4-[4-[(2E,6E)-7-methoxyhepta-2,6-dienyl]phenyl]phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluoroheptyl)fluorene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CCCCCCC)(C(F)(F)C(F)(F)CCCCC)c3cc(-c5ccc(-c6ccc(C/C=C/CC/C=C/OC)cc6)cc5)ccc3-4)cc2)cc1
InChIInChI=1S/C67H78F4O2/c1-5-8-11-13-18-23-48-73-60-41-37-55(38-42-60)54-31-35-57(36-32-54)59-40-44-62-61-43-39-58(56-33-29-53(30-34-56)52-27-25-51(26-28-52)24-19-15-14-17-22-47-72-4)49-63(61)65(64(62)50-59,45-21-16-12-9-6-2)67(70,71)66(68,69)46-20-10-7-3/h15,19,22,25-44,47,49-50H,5-14,16-18,20-21,23-24,45-46,48H2,1-4H3/b19-15+,47-22+
InChIKeyOQZZBTQABVWYDS-ZLJRBURQSA-N
MW991.35 g/mol
LogP20.61
Rot. Bonds30

About 9-heptyl-2-[4-[4-[(2E,6E)-7-methoxyhepta-2,6-dienyl]phenyl]phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluoroheptyl)fluorene

9-heptyl-2-[4-[4-[(2E,6E)-7-methoxyhepta-2,6-dienyl]phenyl]phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluoroheptyl)fluorene (PubChem CID 126501905) has the molecular formula C67H78F4O2 and a molecular weight of 991.35 g/mol. Its IUPAC name is 9-heptyl-2-[4-[4-[(2E,6E)-7-methoxyhepta-2,6-dienyl]phenyl]phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluoroheptyl)fluorene.

Molecular Properties

Compound Name9-heptyl-2-[4-[4-[(2E,6E)-7-methoxyhepta-2,6-dienyl]phenyl]phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluoroheptyl)fluorene
PubChem CID126501905
Molecular FormulaC67H78F4O2
Molecular Weight991.35 g/mol
Exact Mass990.59
IUPAC Name9-heptyl-2-[4-[4-[(2E,6E)-7-methoxyhepta-2,6-dienyl]phenyl]phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluoroheptyl)fluorene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CCCCCCC)(C(F)(F)C(F)(F)CCCCC)c3cc(-c5ccc(-c6ccc(C/C=C/CC/C=C/OC)cc6)cc5)ccc3-4)cc2)cc1
InChIInChI=1S/C67H78F4O2/c1-5-8-11-13-18-23-48-73-60-41-37-55(38-42-60)54-31-35-57(36-32-54)59-40-44-62-61-43-39-58(56-33-29-53(30-34-56)52-27-25-51(26-28-52)24-19-15-14-17-22-47-72-4)49-63(61)65(64(62)50-59,45-21-16-12-9-6-2)67(70,71)66(68,69)46-20-10-7-3/h15,19,22,25-44,47,49-50H,5-14,16-18,20-21,23-24,45-46,48H2,1-4H3/b19-15+,47-22+
InChIKeyOQZZBTQABVWYDS-ZLJRBURQSA-N
XLogP20.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.35
LogP ≤ 520.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-heptyl-2-[4-[4-[(2E,6E)-7-methoxyhepta-2,6-dienyl]phenyl]phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluoroheptyl)fluorene?
The IUPAC name of 9-heptyl-2-[4-[4-[(2E,6E)-7-methoxyhepta-2,6-dienyl]phenyl]phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluoroheptyl)fluorene (CID 126501905) is 9-heptyl-2-[4-[4-[(2E,6E)-7-methoxyhepta-2,6-dienyl]phenyl]phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluoroheptyl)fluorene.
What is the SMILES notation for 9-heptyl-2-[4-[4-[(2E,6E)-7-methoxyhepta-2,6-dienyl]phenyl]phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluoroheptyl)fluorene?
The canonical SMILES for 9-heptyl-2-[4-[4-[(2E,6E)-7-methoxyhepta-2,6-dienyl]phenyl]phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluoroheptyl)fluorene is CCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CCCCCCC)(C(F)(F)C(F)(F)CCCCC)c3cc(-c5ccc(-c6ccc(C/C=C/CC/C=C/OC)cc6)cc5)ccc3-4)cc2)cc1.
What is the InChIKey of 9-heptyl-2-[4-[4-[(2E,6E)-7-methoxyhepta-2,6-dienyl]phenyl]phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluoroheptyl)fluorene?
The InChIKey is OQZZBTQABVWYDS-ZLJRBURQSA-N. The full InChI is InChI=1S/C67H78F4O2/c1-5-8-11-13-18-23-48-73-60-41-37-55(38-42-60)54-31-35-57(36-32-54)59-40-44-62-61-43-39-58(56-33-29-53(30-34-56)52-27-25-51(26-28-52)24-19-15-14-17-22-47-72-4)49-63(61)65(64(62)50-59,45-21-16-12-9-6-2)67(70,71)66(68,69)46-20-10-7-3/h15,19,22,25-44,47,49-50H,5-14,16-18,20-21,23-24,45-46,48H2,1-4H3/b19-15+,47-22+.
What are the key properties of 9-heptyl-2-[4-[4-[(2E,6E)-7-methoxyhepta-2,6-dienyl]phenyl]phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluoroheptyl)fluorene?
9-heptyl-2-[4-[4-[(2E,6E)-7-methoxyhepta-2,6-dienyl]phenyl]phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluoroheptyl)fluorene has a molecular weight of 991.35 g/mol, XLogP of 20.61, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-heptyl-2-[4-[4-[(2E,6E)-7-methoxyhepta-2,6-dienyl]phenyl]phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluoroheptyl)fluorene is sourced from PubChem (CID 126501905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).