2-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium

C39H31F2N2O4+ — CID 56592312

IUPAC2-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2cc3c4cc(-c5cc(-c6ccc(F)cc6)nc(-c6ccc(F)cc6)c5)c(OC)c(OC)c4cc[n+]3c(C)c2cc1OC
InChIInChI=1S/C39H31F2N2O4/c1-22-30-21-37(45-3)36(44-2)19-26(30)18-35-32-20-31(39(47-5)38(46-4)29(32)14-15-43(22)35)25-16-33(23-6-10-27(40)11-7-23)42-34(17-25)24-8-12-28(41)13-9-24/h6-21H,1-5H3/q+1
InChIKeyYTACIFOUIHFZDO-UHFFFAOYSA-N
MW629.68 g/mol
LogP8.75
Rot. Bonds7

About 2-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium

2-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 56592312) has the molecular formula C39H31F2N2O4+ and a molecular weight of 629.68 g/mol. Its IUPAC name is 2-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name2-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID56592312
Molecular FormulaC39H31F2N2O4+
Molecular Weight629.68 g/mol
Exact Mass629.22
IUPAC Name2-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2cc3c4cc(-c5cc(-c6ccc(F)cc6)nc(-c6ccc(F)cc6)c5)c(OC)c(OC)c4cc[n+]3c(C)c2cc1OC
InChIInChI=1S/C39H31F2N2O4/c1-22-30-21-37(45-3)36(44-2)19-26(30)18-35-32-20-31(39(47-5)38(46-4)29(32)14-15-43(22)35)25-16-33(23-6-10-27(40)11-7-23)42-34(17-25)24-8-12-28(41)13-9-24/h6-21H,1-5H3/q+1
InChIKeyYTACIFOUIHFZDO-UHFFFAOYSA-N
XLogP8.75
TPSA53.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.68
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of 2-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium (CID 56592312) is 2-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for 2-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for 2-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium is COc1cc2cc3c4cc(-c5cc(-c6ccc(F)cc6)nc(-c6ccc(F)cc6)c5)c(OC)c(OC)c4cc[n+]3c(C)c2cc1OC.
What is the InChIKey of 2-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is YTACIFOUIHFZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F2N2O4/c1-22-30-21-37(45-3)36(44-2)19-26(30)18-35-32-20-31(39(47-5)38(46-4)29(32)14-15-43(22)35)25-16-33(23-6-10-27(40)11-7-23)42-34(17-25)24-8-12-28(41)13-9-24/h6-21H,1-5H3/q+1.
What are the key properties of 2-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium?
2-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 629.68 g/mol, XLogP of 8.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 56592312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).