5-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-1-[3-[3-(9,9-diethylfluoren-2-yl)-5-[3-(3-phenylpentan-3-yl)phenyl]phenyl]-5-fluorophenyl]isoquinoline

C95H84FN — CID 59512933

IUPAC5-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-1-[3-[3-(9,9-diethylfluoren-2-yl)-5-[3-(3-phenylpentan-3-yl)phenyl]phenyl]-5-fluorophenyl]isoquinoline
SMILESCCC(CC)(c1ccccc1)c1cccc(-c2cc(-c3cc(F)cc(-c4nccc5c(-c6cc(-c7ccc8c(c7)C(CC)(CC)c7ccccc7-8)cc(-c7ccc8c(c7)C(CC)(CC)c7ccccc7-8)c6)cccc45)c3)cc(-c3ccc4c(c3)C(CC)(CC)c3ccccc3-4)c2)c1
InChIInChI=1S/C95H84FN/c1-9-92(10-2,73-29-18-17-19-30-73)74-31-26-28-61(55-74)65-48-66(62-40-43-81-78-32-20-23-37-85(78)93(11-3,12-4)88(81)58-62)51-69(50-65)70-54-72(57-75(96)56-70)91-84-36-27-35-76(77(84)46-47-97-91)71-52-67(63-41-44-82-79-33-21-24-38-86(79)94(13-5,14-6)89(82)59-63)49-68(53-71)64-42-45-83-80-34-22-25-39-87(80)95(15-7,16-8)90(83)60-64/h17-60H,9-16H2,1-8H3
InChIKeyPUEFDZLRKPXCNX-UHFFFAOYSA-N
MW1258.72 g/mol
LogP26.41
Rot. Bonds17

About 5-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-1-[3-[3-(9,9-diethylfluoren-2-yl)-5-[3-(3-phenylpentan-3-yl)phenyl]phenyl]-5-fluorophenyl]isoquinoline

5-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-1-[3-[3-(9,9-diethylfluoren-2-yl)-5-[3-(3-phenylpentan-3-yl)phenyl]phenyl]-5-fluorophenyl]isoquinoline (PubChem CID 59512933) has the molecular formula C95H84FN and a molecular weight of 1258.72 g/mol. Its IUPAC name is 5-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-1-[3-[3-(9,9-diethylfluoren-2-yl)-5-[3-(3-phenylpentan-3-yl)phenyl]phenyl]-5-fluorophenyl]isoquinoline.

Molecular Properties

Compound Name5-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-1-[3-[3-(9,9-diethylfluoren-2-yl)-5-[3-(3-phenylpentan-3-yl)phenyl]phenyl]-5-fluorophenyl]isoquinoline
PubChem CID59512933
Molecular FormulaC95H84FN
Molecular Weight1258.72 g/mol
Exact Mass1257.66
IUPAC Name5-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-1-[3-[3-(9,9-diethylfluoren-2-yl)-5-[3-(3-phenylpentan-3-yl)phenyl]phenyl]-5-fluorophenyl]isoquinoline
SMILESCCC(CC)(c1ccccc1)c1cccc(-c2cc(-c3cc(F)cc(-c4nccc5c(-c6cc(-c7ccc8c(c7)C(CC)(CC)c7ccccc7-8)cc(-c7ccc8c(c7)C(CC)(CC)c7ccccc7-8)c6)cccc45)c3)cc(-c3ccc4c(c3)C(CC)(CC)c3ccccc3-4)c2)c1
InChIInChI=1S/C95H84FN/c1-9-92(10-2,73-29-18-17-19-30-73)74-31-26-28-61(55-74)65-48-66(62-40-43-81-78-32-20-23-37-85(78)93(11-3,12-4)88(81)58-62)51-69(50-65)70-54-72(57-75(96)56-70)91-84-36-27-35-76(77(84)46-47-97-91)71-52-67(63-41-44-82-79-33-21-24-38-86(79)94(13-5,14-6)89(82)59-63)49-68(53-71)64-42-45-83-80-34-22-25-39-87(80)95(15-7,16-8)90(83)60-64/h17-60H,9-16H2,1-8H3
InChIKeyPUEFDZLRKPXCNX-UHFFFAOYSA-N
XLogP26.41
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001258.72
LogP ≤ 526.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Isoquinolinemethylene)indane 30a
CID 6539812
5-{[(1Z)-5-fluoro-2,3-dihydro-1H-inden-1-ylidene]methyl}isoquinoline
CID 6539813
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
(1S,3aS,3bR,5aS,7S,9aS,9bS,11aS)-1-(isoquinolin-7-yl)-N,9a,11a-trimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-amine
CID 145959531
(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
(3R,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 155326419
(3R,5S,8R,9S,10S,13S,14S)-17-isoquinolin-6-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 156019958
(3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 44185512
(3S,8R,9S,10R,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 155326434
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

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-1-[3-[3-(9,9-diethylfluoren-2-yl)-5-[3-(3-phenylpentan-3-yl)phenyl]phenyl]-5-fluorophenyl]isoquinoline?
The IUPAC name of 5-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-1-[3-[3-(9,9-diethylfluoren-2-yl)-5-[3-(3-phenylpentan-3-yl)phenyl]phenyl]-5-fluorophenyl]isoquinoline (CID 59512933) is 5-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-1-[3-[3-(9,9-diethylfluoren-2-yl)-5-[3-(3-phenylpentan-3-yl)phenyl]phenyl]-5-fluorophenyl]isoquinoline.
What is the SMILES notation for 5-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-1-[3-[3-(9,9-diethylfluoren-2-yl)-5-[3-(3-phenylpentan-3-yl)phenyl]phenyl]-5-fluorophenyl]isoquinoline?
The canonical SMILES for 5-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-1-[3-[3-(9,9-diethylfluoren-2-yl)-5-[3-(3-phenylpentan-3-yl)phenyl]phenyl]-5-fluorophenyl]isoquinoline is CCC(CC)(c1ccccc1)c1cccc(-c2cc(-c3cc(F)cc(-c4nccc5c(-c6cc(-c7ccc8c(c7)C(CC)(CC)c7ccccc7-8)cc(-c7ccc8c(c7)C(CC)(CC)c7ccccc7-8)c6)cccc45)c3)cc(-c3ccc4c(c3)C(CC)(CC)c3ccccc3-4)c2)c1.
What is the InChIKey of 5-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-1-[3-[3-(9,9-diethylfluoren-2-yl)-5-[3-(3-phenylpentan-3-yl)phenyl]phenyl]-5-fluorophenyl]isoquinoline?
The InChIKey is PUEFDZLRKPXCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H84FN/c1-9-92(10-2,73-29-18-17-19-30-73)74-31-26-28-61(55-74)65-48-66(62-40-43-81-78-32-20-23-37-85(78)93(11-3,12-4)88(81)58-62)51-69(50-65)70-54-72(57-75(96)56-70)91-84-36-27-35-76(77(84)46-47-97-91)71-52-67(63-41-44-82-79-33-21-24-38-86(79)94(13-5,14-6)89(82)59-63)49-68(53-71)64-42-45-83-80-34-22-25-39-87(80)95(15-7,16-8)90(83)60-64/h17-60H,9-16H2,1-8H3.
What are the key properties of 5-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-1-[3-[3-(9,9-diethylfluoren-2-yl)-5-[3-(3-phenylpentan-3-yl)phenyl]phenyl]-5-fluorophenyl]isoquinoline?
5-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-1-[3-[3-(9,9-diethylfluoren-2-yl)-5-[3-(3-phenylpentan-3-yl)phenyl]phenyl]-5-fluorophenyl]isoquinoline has a molecular weight of 1258.72 g/mol, XLogP of 26.41, 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(9,9-diethylfluoren-2-yl)phenyl]-1-[3-[3-(9,9-diethylfluoren-2-yl)-5-[3-(3-phenylpentan-3-yl)phenyl]phenyl]-5-fluorophenyl]isoquinoline is sourced from PubChem (CID 59512933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).