5,6-diethyl-5-[1-[5-[4-[9-[4-(12-ethyl-1-methyl-12bH-imidazo[1,2-f]phenanthridin-7-yl)phenyl]fluoren-9-yl]phenyl]-4-fluoro-2-methylphenyl]isoquinolin-2-ium-2-yl]-2,3,6-trimethylisoquinolino[1,2-a]isoquinolin-7-ium

C83H71FN4+2 — CID 123667111

IUPAC5,6-diethyl-5-[1-[5-[4-[9-[4-(12-ethyl-1-methyl-12bH-imidazo[1,2-f]phenanthridin-7-yl)phenyl]fluoren-9-yl]phenyl]-4-fluoro-2-methylphenyl]isoquinolin-2-ium-2-yl]-2,3,6-trimethylisoquinolino[1,2-a]isoquinolin-7-ium
SMILESCCc1cccc2c1C1N(C)C=CN1c1ccc(-c3ccc(C4(c5ccc(-c6cc(-c7c8ccccc8cc[n+]7C7(CC)c8cc(C)c(C)cc8-c8c9ccccc9cc[n+]8C7(C)CC)c(C)cc6F)cc5)c5ccccc5-c5ccccc54)cc3)cc1-2
InChIInChI=1S/C83H71FN4/c1-9-55-23-20-28-67-70-50-60(35-40-76(70)86-46-45-85(8)80(86)77(55)67)56-31-36-61(37-32-56)83(72-29-18-16-26-65(72)66-27-17-19-30-73(66)83)62-38-33-59(34-39-62)69-51-68(54(6)49-75(69)84)78-63-24-14-12-22-58(63)42-44-88(78)82(11-3)74-48-53(5)52(4)47-71(74)79-64-25-15-13-21-57(64)41-43-87(79)81(82,7)10-2/h12-51,80H,9-11H2,1-8H3/q+2
InChIKeyAVYMHZAFAUPPJW-UHFFFAOYSA-N
MW1143.51 g/mol
LogP19.42
Rot. Bonds9

About 5,6-diethyl-5-[1-[5-[4-[9-[4-(12-ethyl-1-methyl-12bH-imidazo[1,2-f]phenanthridin-7-yl)phenyl]fluoren-9-yl]phenyl]-4-fluoro-2-methylphenyl]isoquinolin-2-ium-2-yl]-2,3,6-trimethylisoquinolino[1,2-a]isoquinolin-7-ium

5,6-diethyl-5-[1-[5-[4-[9-[4-(12-ethyl-1-methyl-12bH-imidazo[1,2-f]phenanthridin-7-yl)phenyl]fluoren-9-yl]phenyl]-4-fluoro-2-methylphenyl]isoquinolin-2-ium-2-yl]-2,3,6-trimethylisoquinolino[1,2-a]isoquinolin-7-ium (PubChem CID 123667111) has the molecular formula C83H71FN4+2 and a molecular weight of 1143.51 g/mol. Its IUPAC name is 5,6-diethyl-5-[1-[5-[4-[9-[4-(12-ethyl-1-methyl-12bH-imidazo[1,2-f]phenanthridin-7-yl)phenyl]fluoren-9-yl]phenyl]-4-fluoro-2-methylphenyl]isoquinolin-2-ium-2-yl]-2,3,6-trimethylisoquinolino[1,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name5,6-diethyl-5-[1-[5-[4-[9-[4-(12-ethyl-1-methyl-12bH-imidazo[1,2-f]phenanthridin-7-yl)phenyl]fluoren-9-yl]phenyl]-4-fluoro-2-methylphenyl]isoquinolin-2-ium-2-yl]-2,3,6-trimethylisoquinolino[1,2-a]isoquinolin-7-ium
PubChem CID123667111
Molecular FormulaC83H71FN4+2
Molecular Weight1143.51 g/mol
Exact Mass1142.57
IUPAC Name5,6-diethyl-5-[1-[5-[4-[9-[4-(12-ethyl-1-methyl-12bH-imidazo[1,2-f]phenanthridin-7-yl)phenyl]fluoren-9-yl]phenyl]-4-fluoro-2-methylphenyl]isoquinolin-2-ium-2-yl]-2,3,6-trimethylisoquinolino[1,2-a]isoquinolin-7-ium
SMILESCCc1cccc2c1C1N(C)C=CN1c1ccc(-c3ccc(C4(c5ccc(-c6cc(-c7c8ccccc8cc[n+]7C7(CC)c8cc(C)c(C)cc8-c8c9ccccc9cc[n+]8C7(C)CC)c(C)cc6F)cc5)c5ccccc5-c5ccccc54)cc3)cc1-2
InChIInChI=1S/C83H71FN4/c1-9-55-23-20-28-67-70-50-60(35-40-76(70)86-46-45-85(8)80(86)77(55)67)56-31-36-61(37-32-56)83(72-29-18-16-26-65(72)66-27-17-19-30-73(66)83)62-38-33-59(34-39-62)69-51-68(54(6)49-75(69)84)78-63-24-14-12-22-58(63)42-44-88(78)82(11-3)74-48-53(5)52(4)47-71(74)79-64-25-15-13-21-57(64)41-43-87(79)81(82,7)10-2/h12-51,80H,9-11H2,1-8H3/q+2
InChIKeyAVYMHZAFAUPPJW-UHFFFAOYSA-N
XLogP19.42
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.51
LogP ≤ 519.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5,6-diethyl-5-[1-[5-[4-[9-[4-(12-ethyl-1-methyl-12bH-imidazo[1,2-f]phenanthridin-7-yl)phenyl]fluoren-9-yl]phenyl]-4-fluoro-2-methylphenyl]isoquinolin-2-ium-2-yl]-2,3,6-trimethylisoquinolino[1,2-a]isoquinolin-7-ium with MolForge

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Related Compounds

3-(9,9-Dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole
CID 86070330
9,9-bis(2-ethylhexyl)-N,N-diphenyl-7-[2-(6-pyridin-2-yl-2-pyridinyl)-4-pyridinyl]fluoren-2-amine
CID 67290137
2-[4-[2,7-Difluoro-9-[4-(1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline
CID 57574229
2-[3-[2,7-Difluoro-9-[3-(1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline
CID 57574325
1-[2-Fluoro-4-[9-[3-fluoro-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]fluoren-9-yl]phenyl]-4-pyridin-4-ylpyridin-1-ium
CID 58090772
N-(4-fluorophenyl)-N-[7-[(E)-2-[4-[(E)-2-[7-(4-fluoro-N-pyridin-3-ylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]pyridin-3-amine
CID 59246247
CID 59838812
CID 59838812
9,9-diethyl-N,N-bis(4-fluorophenyl)-7-isoquinolin-1-ylfluoren-2-amine
CID 70929120
2-[4-[2,7-Difluoro-9-[4-(6-methyl-5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline
CID 71052517
CID 71110331
CID 71110331
N-(4-fluorophenyl)-N-[7-[2-[4-[2-[7-(4-fluoro-N-pyridin-3-ylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]pyridin-3-amine
CID 72242502
9-Fluoro-7,7-dimethyl-5-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]indeno[2,1-h]quinoline
CID 88549593

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-5-[1-[5-[4-[9-[4-(12-ethyl-1-methyl-12bH-imidazo[1,2-f]phenanthridin-7-yl)phenyl]fluoren-9-yl]phenyl]-4-fluoro-2-methylphenyl]isoquinolin-2-ium-2-yl]-2,3,6-trimethylisoquinolino[1,2-a]isoquinolin-7-ium?
The IUPAC name of 5,6-diethyl-5-[1-[5-[4-[9-[4-(12-ethyl-1-methyl-12bH-imidazo[1,2-f]phenanthridin-7-yl)phenyl]fluoren-9-yl]phenyl]-4-fluoro-2-methylphenyl]isoquinolin-2-ium-2-yl]-2,3,6-trimethylisoquinolino[1,2-a]isoquinolin-7-ium (CID 123667111) is 5,6-diethyl-5-[1-[5-[4-[9-[4-(12-ethyl-1-methyl-12bH-imidazo[1,2-f]phenanthridin-7-yl)phenyl]fluoren-9-yl]phenyl]-4-fluoro-2-methylphenyl]isoquinolin-2-ium-2-yl]-2,3,6-trimethylisoquinolino[1,2-a]isoquinolin-7-ium.
What is the SMILES notation for 5,6-diethyl-5-[1-[5-[4-[9-[4-(12-ethyl-1-methyl-12bH-imidazo[1,2-f]phenanthridin-7-yl)phenyl]fluoren-9-yl]phenyl]-4-fluoro-2-methylphenyl]isoquinolin-2-ium-2-yl]-2,3,6-trimethylisoquinolino[1,2-a]isoquinolin-7-ium?
The canonical SMILES for 5,6-diethyl-5-[1-[5-[4-[9-[4-(12-ethyl-1-methyl-12bH-imidazo[1,2-f]phenanthridin-7-yl)phenyl]fluoren-9-yl]phenyl]-4-fluoro-2-methylphenyl]isoquinolin-2-ium-2-yl]-2,3,6-trimethylisoquinolino[1,2-a]isoquinolin-7-ium is CCc1cccc2c1C1N(C)C=CN1c1ccc(-c3ccc(C4(c5ccc(-c6cc(-c7c8ccccc8cc[n+]7C7(CC)c8cc(C)c(C)cc8-c8c9ccccc9cc[n+]8C7(C)CC)c(C)cc6F)cc5)c5ccccc5-c5ccccc54)cc3)cc1-2.
What is the InChIKey of 5,6-diethyl-5-[1-[5-[4-[9-[4-(12-ethyl-1-methyl-12bH-imidazo[1,2-f]phenanthridin-7-yl)phenyl]fluoren-9-yl]phenyl]-4-fluoro-2-methylphenyl]isoquinolin-2-ium-2-yl]-2,3,6-trimethylisoquinolino[1,2-a]isoquinolin-7-ium?
The InChIKey is AVYMHZAFAUPPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H71FN4/c1-9-55-23-20-28-67-70-50-60(35-40-76(70)86-46-45-85(8)80(86)77(55)67)56-31-36-61(37-32-56)83(72-29-18-16-26-65(72)66-27-17-19-30-73(66)83)62-38-33-59(34-39-62)69-51-68(54(6)49-75(69)84)78-63-24-14-12-22-58(63)42-44-88(78)82(11-3)74-48-53(5)52(4)47-71(74)79-64-25-15-13-21-57(64)41-43-87(79)81(82,7)10-2/h12-51,80H,9-11H2,1-8H3/q+2.
What are the key properties of 5,6-diethyl-5-[1-[5-[4-[9-[4-(12-ethyl-1-methyl-12bH-imidazo[1,2-f]phenanthridin-7-yl)phenyl]fluoren-9-yl]phenyl]-4-fluoro-2-methylphenyl]isoquinolin-2-ium-2-yl]-2,3,6-trimethylisoquinolino[1,2-a]isoquinolin-7-ium?
5,6-diethyl-5-[1-[5-[4-[9-[4-(12-ethyl-1-methyl-12bH-imidazo[1,2-f]phenanthridin-7-yl)phenyl]fluoren-9-yl]phenyl]-4-fluoro-2-methylphenyl]isoquinolin-2-ium-2-yl]-2,3,6-trimethylisoquinolino[1,2-a]isoquinolin-7-ium has a molecular weight of 1143.51 g/mol, XLogP of 19.42, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-5-[1-[5-[4-[9-[4-(12-ethyl-1-methyl-12bH-imidazo[1,2-f]phenanthridin-7-yl)phenyl]fluoren-9-yl]phenyl]-4-fluoro-2-methylphenyl]isoquinolin-2-ium-2-yl]-2,3,6-trimethylisoquinolino[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 123667111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).