5-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-5-fluorophenyl]isoquinoline

C99H106FN — CID 59512889

IUPAC5-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-5-fluorophenyl]isoquinoline
SMILESCCCCC1(CCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCCC)(CCCC)c3cc(-c5cc(F)cc(-c6nccc7c(-c8ccc9c(c8)C(CCCC)(CCCC)c8cc(-c%10ccc%11c(c%10)C(CCCC)(CCCC)c%10ccccc%10-%11)ccc8-9)cccc67)c5)ccc3-4)cc21
InChIInChI=1S/C99H106FN/c1-9-17-49-96(50-18-10-2)87-34-27-25-30-78(87)80-42-36-67(61-89(80)96)69-38-44-82-84-46-40-71(65-93(84)98(53-21-13-5,54-22-14-6)91(82)63-69)73-58-74(60-75(100)59-73)95-86-33-29-32-76(77(86)48-57-101-95)72-41-47-85-83-45-39-70(64-92(83)99(55-23-15-7,56-24-16-8)94(85)66-72)68-37-43-81-79-31-26-28-35-88(79)97(51-19-11-3,52-20-12-4)90(81)62-68/h25-48,57-66H,9-24,49-56H2,1-8H3
InChIKeyMNHAWKKRVCEUGD-UHFFFAOYSA-N
MW1328.94 g/mol
LogP29.30
Rot. Bonds29

About 5-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-5-fluorophenyl]isoquinoline

5-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-5-fluorophenyl]isoquinoline (PubChem CID 59512889) has the molecular formula C99H106FN and a molecular weight of 1328.94 g/mol. Its IUPAC name is 5-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-5-fluorophenyl]isoquinoline.

Molecular Properties

Compound Name5-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-5-fluorophenyl]isoquinoline
PubChem CID59512889
Molecular FormulaC99H106FN
Molecular Weight1328.94 g/mol
Exact Mass1327.83
IUPAC Name5-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-5-fluorophenyl]isoquinoline
SMILESCCCCC1(CCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCCC)(CCCC)c3cc(-c5cc(F)cc(-c6nccc7c(-c8ccc9c(c8)C(CCCC)(CCCC)c8cc(-c%10ccc%11c(c%10)C(CCCC)(CCCC)c%10ccccc%10-%11)ccc8-9)cccc67)c5)ccc3-4)cc21
InChIInChI=1S/C99H106FN/c1-9-17-49-96(50-18-10-2)87-34-27-25-30-78(87)80-42-36-67(61-89(80)96)69-38-44-82-84-46-40-71(65-93(84)98(53-21-13-5,54-22-14-6)91(82)63-69)73-58-74(60-75(100)59-73)95-86-33-29-32-76(77(86)48-57-101-95)72-41-47-85-83-45-39-70(64-92(83)99(55-23-15-7,56-24-16-8)94(85)66-72)68-37-43-81-79-31-26-28-35-88(79)97(51-19-11-3,52-20-12-4)90(81)62-68/h25-48,57-66H,9-24,49-56H2,1-8H3
InChIKeyMNHAWKKRVCEUGD-UHFFFAOYSA-N
XLogP29.30
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds29
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001328.94
LogP ≤ 529.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-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

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-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-5-fluorophenyl]isoquinoline?
The IUPAC name of 5-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-5-fluorophenyl]isoquinoline (CID 59512889) is 5-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-5-fluorophenyl]isoquinoline.
What is the SMILES notation for 5-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-5-fluorophenyl]isoquinoline?
The canonical SMILES for 5-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-5-fluorophenyl]isoquinoline is CCCCC1(CCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCCC)(CCCC)c3cc(-c5cc(F)cc(-c6nccc7c(-c8ccc9c(c8)C(CCCC)(CCCC)c8cc(-c%10ccc%11c(c%10)C(CCCC)(CCCC)c%10ccccc%10-%11)ccc8-9)cccc67)c5)ccc3-4)cc21.
What is the InChIKey of 5-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-5-fluorophenyl]isoquinoline?
The InChIKey is MNHAWKKRVCEUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H106FN/c1-9-17-49-96(50-18-10-2)87-34-27-25-30-78(87)80-42-36-67(61-89(80)96)69-38-44-82-84-46-40-71(65-93(84)98(53-21-13-5,54-22-14-6)91(82)63-69)73-58-74(60-75(100)59-73)95-86-33-29-32-76(77(86)48-57-101-95)72-41-47-85-83-45-39-70(64-92(83)99(55-23-15-7,56-24-16-8)94(85)66-72)68-37-43-81-79-31-26-28-35-88(79)97(51-19-11-3,52-20-12-4)90(81)62-68/h25-48,57-66H,9-24,49-56H2,1-8H3.
What are the key properties of 5-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-5-fluorophenyl]isoquinoline?
5-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-5-fluorophenyl]isoquinoline has a molecular weight of 1328.94 g/mol, XLogP of 29.30, 29 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-5-fluorophenyl]isoquinoline is sourced from PubChem (CID 59512889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).