5-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-2-fluorophenyl]isoquinoline

C103H98FN — CID 59512899

IUPAC5-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-2-fluorophenyl]isoquinoline
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(-c3cc(-c4ccc5c(c4)C(C)(C)c4cc(C(C)(C)C)ccc4-5)cc(-c4cccc(-c5nccc6c(-c7cc(-c8ccc9c(c8)C(C)(C)c8cc(C(C)(C)C)ccc8-9)cc(-c8ccc9c(c8)C(C)(C)c8cc(C(C)(C)C)ccc8-9)c7)cccc56)c4F)c3)ccc1-2
InChIInChI=1S/C103H98FN/c1-96(2,3)69-31-39-80-76-35-27-59(51-86(76)100(13,14)90(80)55-69)63-45-64(60-28-36-77-81-40-32-70(97(4,5)6)56-91(81)101(15,16)87(77)52-60)48-67(47-63)73-23-21-25-84-75(73)43-44-105-95(84)85-26-22-24-74(94(85)104)68-49-65(61-29-37-78-82-41-33-71(98(7,8)9)57-92(82)102(17,18)88(78)53-61)46-66(50-68)62-30-38-79-83-42-34-72(99(10,11)12)58-93(83)103(19,20)89(79)54-62/h21-58H,1-20H3
InChIKeyCXUFHZZRUXZIBQ-UHFFFAOYSA-N
MW1368.92 g/mol
LogP28.46
Rot. Bonds7

About 5-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-2-fluorophenyl]isoquinoline

5-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-2-fluorophenyl]isoquinoline (PubChem CID 59512899) has the molecular formula C103H98FN and a molecular weight of 1368.92 g/mol. Its IUPAC name is 5-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-2-fluorophenyl]isoquinoline.

Molecular Properties

Compound Name5-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-2-fluorophenyl]isoquinoline
PubChem CID59512899
Molecular FormulaC103H98FN
Molecular Weight1368.92 g/mol
Exact Mass1367.77
IUPAC Name5-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-2-fluorophenyl]isoquinoline
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(-c3cc(-c4ccc5c(c4)C(C)(C)c4cc(C(C)(C)C)ccc4-5)cc(-c4cccc(-c5nccc6c(-c7cc(-c8ccc9c(c8)C(C)(C)c8cc(C(C)(C)C)ccc8-9)cc(-c8ccc9c(c8)C(C)(C)c8cc(C(C)(C)C)ccc8-9)c7)cccc56)c4F)c3)ccc1-2
InChIInChI=1S/C103H98FN/c1-96(2,3)69-31-39-80-76-35-27-59(51-86(76)100(13,14)90(80)55-69)63-45-64(60-28-36-77-81-40-32-70(97(4,5)6)56-91(81)101(15,16)87(77)52-60)48-67(47-63)73-23-21-25-84-75(73)43-44-105-95(84)85-26-22-24-74(94(85)104)68-49-65(61-29-37-78-82-41-33-71(98(7,8)9)57-92(82)102(17,18)88(78)53-61)46-66(50-68)62-30-38-79-83-42-34-72(99(10,11)12)58-93(83)103(19,20)89(79)54-62/h21-58H,1-20H3
InChIKeyCXUFHZZRUXZIBQ-UHFFFAOYSA-N
XLogP28.46
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001368.92
LogP ≤ 528.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-2-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(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-2-fluorophenyl]isoquinoline?
The IUPAC name of 5-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-2-fluorophenyl]isoquinoline (CID 59512899) is 5-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-2-fluorophenyl]isoquinoline.
What is the SMILES notation for 5-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-2-fluorophenyl]isoquinoline?
The canonical SMILES for 5-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-2-fluorophenyl]isoquinoline is CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(-c3cc(-c4ccc5c(c4)C(C)(C)c4cc(C(C)(C)C)ccc4-5)cc(-c4cccc(-c5nccc6c(-c7cc(-c8ccc9c(c8)C(C)(C)c8cc(C(C)(C)C)ccc8-9)cc(-c8ccc9c(c8)C(C)(C)c8cc(C(C)(C)C)ccc8-9)c7)cccc56)c4F)c3)ccc1-2.
What is the InChIKey of 5-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-2-fluorophenyl]isoquinoline?
The InChIKey is CXUFHZZRUXZIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H98FN/c1-96(2,3)69-31-39-80-76-35-27-59(51-86(76)100(13,14)90(80)55-69)63-45-64(60-28-36-77-81-40-32-70(97(4,5)6)56-91(81)101(15,16)87(77)52-60)48-67(47-63)73-23-21-25-84-75(73)43-44-105-95(84)85-26-22-24-74(94(85)104)68-49-65(61-29-37-78-82-41-33-71(98(7,8)9)57-92(82)102(17,18)88(78)53-61)46-66(50-68)62-30-38-79-83-42-34-72(99(10,11)12)58-93(83)103(19,20)89(79)54-62/h21-58H,1-20H3.
What are the key properties of 5-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-2-fluorophenyl]isoquinoline?
5-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-2-fluorophenyl]isoquinoline has a molecular weight of 1368.92 g/mol, XLogP of 28.46, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-2-fluorophenyl]isoquinoline is sourced from PubChem (CID 59512899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).