5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[3,5-bis[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-4-fluorophenyl]isoquinoline

C115H106FN — CID 59512950

IUPAC5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[3,5-bis[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-4-fluorophenyl]isoquinoline
SMILESCCC1(CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5cc(-c6ccc7c(c6)C(CC)(CC)c6cc(-c8ccc9c(c8)C(CC)(CC)c8ccccc8-9)ccc6-7)cc(-c6cc(-c7nccc8c(-c9cc(-c%10ccc(C(C)(C)C)cc%10)cc(-c%10ccc(C(C)(C)C)cc%10)c9)cccc78)ccc6F)c5)ccc3-4)cc21
InChIInChI=1S/C115H106FN/c1-15-112(16-2)100-32-25-23-28-90(100)92-49-38-73(65-102(92)112)75-40-51-94-96-53-42-77(69-106(96)114(19-5,20-6)104(94)67-75)82-59-83(78-43-54-97-95-52-41-76(68-105(95)115(21-7,22-8)107(97)70-78)74-39-50-93-91-29-24-26-33-101(91)113(17-3,18-4)103(93)66-74)63-85(62-82)99-64-79(44-55-108(99)116)109-98-31-27-30-88(89(98)56-57-117-109)84-60-80(71-34-45-86(46-35-71)110(9,10)11)58-81(61-84)72-36-47-87(48-37-72)111(12,13)14/h23-70H,15-22H2,1-14H3
InChIKeyBDFKUBLRDWKGTD-UHFFFAOYSA-N
MW1521.12 g/mol
LogP32.32
Rot. Bonds17

About 5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[3,5-bis[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-4-fluorophenyl]isoquinoline

5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[3,5-bis[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-4-fluorophenyl]isoquinoline (PubChem CID 59512950) has the molecular formula C115H106FN and a molecular weight of 1521.12 g/mol. Its IUPAC name is 5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[3,5-bis[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-4-fluorophenyl]isoquinoline.

Molecular Properties

Compound Name5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[3,5-bis[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-4-fluorophenyl]isoquinoline
PubChem CID59512950
Molecular FormulaC115H106FN
Molecular Weight1521.12 g/mol
Exact Mass1519.83
IUPAC Name5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[3,5-bis[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-4-fluorophenyl]isoquinoline
SMILESCCC1(CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5cc(-c6ccc7c(c6)C(CC)(CC)c6cc(-c8ccc9c(c8)C(CC)(CC)c8ccccc8-9)ccc6-7)cc(-c6cc(-c7nccc8c(-c9cc(-c%10ccc(C(C)(C)C)cc%10)cc(-c%10ccc(C(C)(C)C)cc%10)c9)cccc78)ccc6F)c5)ccc3-4)cc21
InChIInChI=1S/C115H106FN/c1-15-112(16-2)100-32-25-23-28-90(100)92-49-38-73(65-102(92)112)75-40-51-94-96-53-42-77(69-106(96)114(19-5,20-6)104(94)67-75)82-59-83(78-43-54-97-95-52-41-76(68-105(95)115(21-7,22-8)107(97)70-78)74-39-50-93-91-29-24-26-33-101(91)113(17-3,18-4)103(93)66-74)63-85(62-82)99-64-79(44-55-108(99)116)109-98-31-27-30-88(89(98)56-57-117-109)84-60-80(71-34-45-86(46-35-71)110(9,10)11)58-81(61-84)72-36-47-87(48-37-72)111(12,13)14/h23-70H,15-22H2,1-14H3
InChIKeyBDFKUBLRDWKGTD-UHFFFAOYSA-N
XLogP32.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001521.12
LogP ≤ 532.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[3,5-bis[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-4-fluorophenyl]isoquinoline with MolForge

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Related Compounds

JH-VIII-49
CID 133081964
(3S,8S,9S,10R,13S,14S,17S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 145954767
(3S,5S,8R,9S,10S,13S,14S,17S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 145958492
(3R,5S,8R,9S,10S,13S,14S,17S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 145959610
4-[(Z)-[(1S,3aS,7aS)-1-isoquinolin-7-yl-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]methyl]-N,N-dimethylcyclohex-3-en-1-amine
CID 66559391
1,7-Bis(4-fluorophenyl)isoquinoline
CID 57516825
4-[(Z)-[(1S,3aS,7aS)-1-isoquinolin-7-yl-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]methyl]-N,N-dimethylaniline
CID 66559392
1-(9,9-Dimethyl-9H-fluoren-2-yl)isoquinoline
CID 17859883
Fluoroindenoisoquinoline
CID 156630823
1-[4-fluoro-2-[(E)-2-naphthalen-2-ylethenyl]naphthalen-1-yl]benzo[h]isoquinoline
CID 134951071
6,6'-(4'',6'-Di-tert-butyl-[1,1':3',1'':3'',1'''-quaterphenyl]-4',6''-diyl)bis(3-fluoropyridine)
CID 155908893
3-(4,4'-Di-tert-butyl-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)isoquinoline
CID 155908903

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[3,5-bis[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-4-fluorophenyl]isoquinoline?
The IUPAC name of 5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[3,5-bis[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-4-fluorophenyl]isoquinoline (CID 59512950) is 5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[3,5-bis[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-4-fluorophenyl]isoquinoline.
What is the SMILES notation for 5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[3,5-bis[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-4-fluorophenyl]isoquinoline?
The canonical SMILES for 5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[3,5-bis[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-4-fluorophenyl]isoquinoline is CCC1(CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5cc(-c6ccc7c(c6)C(CC)(CC)c6cc(-c8ccc9c(c8)C(CC)(CC)c8ccccc8-9)ccc6-7)cc(-c6cc(-c7nccc8c(-c9cc(-c%10ccc(C(C)(C)C)cc%10)cc(-c%10ccc(C(C)(C)C)cc%10)c9)cccc78)ccc6F)c5)ccc3-4)cc21.
What is the InChIKey of 5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[3,5-bis[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-4-fluorophenyl]isoquinoline?
The InChIKey is BDFKUBLRDWKGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H106FN/c1-15-112(16-2)100-32-25-23-28-90(100)92-49-38-73(65-102(92)112)75-40-51-94-96-53-42-77(69-106(96)114(19-5,20-6)104(94)67-75)82-59-83(78-43-54-97-95-52-41-76(68-105(95)115(21-7,22-8)107(97)70-78)74-39-50-93-91-29-24-26-33-101(91)113(17-3,18-4)103(93)66-74)63-85(62-82)99-64-79(44-55-108(99)116)109-98-31-27-30-88(89(98)56-57-117-109)84-60-80(71-34-45-86(46-35-71)110(9,10)11)58-81(61-84)72-36-47-87(48-37-72)111(12,13)14/h23-70H,15-22H2,1-14H3.
What are the key properties of 5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[3,5-bis[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-4-fluorophenyl]isoquinoline?
5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[3,5-bis[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-4-fluorophenyl]isoquinoline has a molecular weight of 1521.12 g/mol, XLogP of 32.32, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[3,5-bis[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-4-fluorophenyl]isoquinoline is sourced from PubChem (CID 59512950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).