2-[3,5-bis(7-ethynyl-9,9-dipropylfluoren-2-yl)phenyl]-7-ethynyl-9,9-dipropylfluorene

C69H66 — CID 58587187

IUPAC2-[3,5-bis(7-ethynyl-9,9-dipropylfluoren-2-yl)phenyl]-7-ethynyl-9,9-dipropylfluorene
SMILESC#Cc1ccc2c(c1)C(CCC)(CCC)c1cc(-c3cc(-c4ccc5c(c4)C(CCC)(CCC)c4cc(C#C)ccc4-5)cc(-c4ccc5c(c4)C(CCC)(CCC)c4cc(C#C)ccc4-5)c3)ccc1-2
InChIInChI=1S/C69H66/c1-10-31-67(32-11-2)61-37-46(16-7)19-25-55(61)58-28-22-49(43-64(58)67)52-40-53(50-23-29-59-56-26-20-47(17-8)38-62(56)68(33-12-3,34-13-4)65(59)44-50)42-54(41-52)51-24-30-60-57-27-21-48(18-9)39-63(57)69(35-14-5,36-15-6)66(60)45-51/h7-9,19-30,37-45H,10-15,31-36H2,1-6H3
InChIKeyQGSOFHVRAKMWPH-UHFFFAOYSA-N
MW895.29 g/mol
LogP18.23
Rot. Bonds15

About 2-[3,5-bis(7-ethynyl-9,9-dipropylfluoren-2-yl)phenyl]-7-ethynyl-9,9-dipropylfluorene

2-[3,5-bis(7-ethynyl-9,9-dipropylfluoren-2-yl)phenyl]-7-ethynyl-9,9-dipropylfluorene (PubChem CID 58587187) has the molecular formula C69H66 and a molecular weight of 895.29 g/mol. Its IUPAC name is 2-[3,5-bis(7-ethynyl-9,9-dipropylfluoren-2-yl)phenyl]-7-ethynyl-9,9-dipropylfluorene.

Molecular Properties

Compound Name2-[3,5-bis(7-ethynyl-9,9-dipropylfluoren-2-yl)phenyl]-7-ethynyl-9,9-dipropylfluorene
PubChem CID58587187
Molecular FormulaC69H66
Molecular Weight895.29 g/mol
Exact Mass894.52
IUPAC Name2-[3,5-bis(7-ethynyl-9,9-dipropylfluoren-2-yl)phenyl]-7-ethynyl-9,9-dipropylfluorene
SMILESC#Cc1ccc2c(c1)C(CCC)(CCC)c1cc(-c3cc(-c4ccc5c(c4)C(CCC)(CCC)c4cc(C#C)ccc4-5)cc(-c4ccc5c(c4)C(CCC)(CCC)c4cc(C#C)ccc4-5)c3)ccc1-2
InChIInChI=1S/C69H66/c1-10-31-67(32-11-2)61-37-46(16-7)19-25-55(61)58-28-22-49(43-64(58)67)52-40-53(50-23-29-59-56-26-20-47(17-8)38-62(56)68(33-12-3,34-13-4)65(59)44-50)42-54(41-52)51-24-30-60-57-27-21-48(18-9)39-63(57)69(35-14-5,36-15-6)66(60)45-51/h7-9,19-30,37-45H,10-15,31-36H2,1-6H3
InChIKeyQGSOFHVRAKMWPH-UHFFFAOYSA-N
XLogP18.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.29
LogP ≤ 518.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis(7-ethynyl-9,9-dipropylfluoren-2-yl)phenyl]-7-ethynyl-9,9-dipropylfluorene with MolForge

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Related Compounds

2,7-bis(9,9-dipropylfluoren-2-yl)-9,9-dipropylfluorene
CID 86174244
2-ethynyl-9,9-dioctylfluorene
CID 18442166
2-bromo-7-(7-bromo-9,9-dipropylfluoren-2-yl)-9,9-dipropylfluorene
CID 90202241
4-(9,9-dipropyl-7-pyridin-1-ium-4-ylfluoren-2-yl)pyridin-1-ium
CID 102213111
2-(4-tert-butylphenyl)-7-[7-[7-[7-(4-tert-butylphenyl)-9,9-dipropylfluoren-2-yl]-9,9-dipropylfluoren-2-yl]-9,9-dipropylfluoren-2-yl]-9,9-dipropylfluorene
CID 100964700
2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene
CID 101259666
2-phenyl-9,9-dipropylfluorene
CID 154114384
2-[4-[4-[2-[7-[2-(7-ethynyl-9,9-dihexylfluoren-2-yl)ethynyl]-9,9-dihexylfluoren-2-yl]ethynyl]phenyl]phenyl]ethynyl-trimethylsilane
CID 23730790
2-ethynyl-9,9-dimethyl-7-phenylfluorene
CID 59798595
4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile
CID 102272670
7-nitro-9,9-dipropylfluorene-2-carbonitrile
CID 11023645
2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene
CID 86231954

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(7-ethynyl-9,9-dipropylfluoren-2-yl)phenyl]-7-ethynyl-9,9-dipropylfluorene?
The IUPAC name of 2-[3,5-bis(7-ethynyl-9,9-dipropylfluoren-2-yl)phenyl]-7-ethynyl-9,9-dipropylfluorene (CID 58587187) is 2-[3,5-bis(7-ethynyl-9,9-dipropylfluoren-2-yl)phenyl]-7-ethynyl-9,9-dipropylfluorene.
What is the SMILES notation for 2-[3,5-bis(7-ethynyl-9,9-dipropylfluoren-2-yl)phenyl]-7-ethynyl-9,9-dipropylfluorene?
The canonical SMILES for 2-[3,5-bis(7-ethynyl-9,9-dipropylfluoren-2-yl)phenyl]-7-ethynyl-9,9-dipropylfluorene is C#Cc1ccc2c(c1)C(CCC)(CCC)c1cc(-c3cc(-c4ccc5c(c4)C(CCC)(CCC)c4cc(C#C)ccc4-5)cc(-c4ccc5c(c4)C(CCC)(CCC)c4cc(C#C)ccc4-5)c3)ccc1-2.
What is the InChIKey of 2-[3,5-bis(7-ethynyl-9,9-dipropylfluoren-2-yl)phenyl]-7-ethynyl-9,9-dipropylfluorene?
The InChIKey is QGSOFHVRAKMWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H66/c1-10-31-67(32-11-2)61-37-46(16-7)19-25-55(61)58-28-22-49(43-64(58)67)52-40-53(50-23-29-59-56-26-20-47(17-8)38-62(56)68(33-12-3,34-13-4)65(59)44-50)42-54(41-52)51-24-30-60-57-27-21-48(18-9)39-63(57)69(35-14-5,36-15-6)66(60)45-51/h7-9,19-30,37-45H,10-15,31-36H2,1-6H3.
What are the key properties of 2-[3,5-bis(7-ethynyl-9,9-dipropylfluoren-2-yl)phenyl]-7-ethynyl-9,9-dipropylfluorene?
2-[3,5-bis(7-ethynyl-9,9-dipropylfluoren-2-yl)phenyl]-7-ethynyl-9,9-dipropylfluorene has a molecular weight of 895.29 g/mol, XLogP of 18.23, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(7-ethynyl-9,9-dipropylfluoren-2-yl)phenyl]-7-ethynyl-9,9-dipropylfluorene is sourced from PubChem (CID 58587187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).