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

C33H28FN2O4+ — CID 56592311

IUPAC2-[4-(4-fluorophenyl)-2-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2cc3c4cc(-c5cc(-c6ccc(F)cc6)ccn5)c(OC)c(OC)c4cc[n+]3c(C)c2cc1OC
InChIInChI=1S/C33H28FN2O4/c1-19-25-18-31(38-3)30(37-2)16-22(25)15-29-26-17-27(33(40-5)32(39-4)24(26)11-13-36(19)29)28-14-21(10-12-35-28)20-6-8-23(34)9-7-20/h6-18H,1-5H3/q+1
InChIKeyZLUOSQNWBZYPJW-UHFFFAOYSA-N
MW535.60 g/mol
LogP6.94
Rot. Bonds6

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

2-[4-(4-fluorophenyl)-2-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 56592311) has the molecular formula C33H28FN2O4+ and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-2-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-2-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID56592311
Molecular FormulaC33H28FN2O4+
Molecular Weight535.60 g/mol
Exact Mass535.20
IUPAC Name2-[4-(4-fluorophenyl)-2-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2cc3c4cc(-c5cc(-c6ccc(F)cc6)ccn5)c(OC)c(OC)c4cc[n+]3c(C)c2cc1OC
InChIInChI=1S/C33H28FN2O4/c1-19-25-18-31(38-3)30(37-2)16-22(25)15-29-26-17-27(33(40-5)32(39-4)24(26)11-13-36(19)29)28-14-21(10-12-35-28)20-6-8-23(34)9-7-20/h6-18H,1-5H3/q+1
InChIKeyZLUOSQNWBZYPJW-UHFFFAOYSA-N
XLogP6.94
TPSA53.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 56.94
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-[4-(4-fluorophenyl)-2-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of 2-[4-(4-fluorophenyl)-2-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium (CID 56592311) is 2-[4-(4-fluorophenyl)-2-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-2-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for 2-[4-(4-fluorophenyl)-2-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium is COc1cc2cc3c4cc(-c5cc(-c6ccc(F)cc6)ccn5)c(OC)c(OC)c4cc[n+]3c(C)c2cc1OC.
What is the InChIKey of 2-[4-(4-fluorophenyl)-2-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is ZLUOSQNWBZYPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN2O4/c1-19-25-18-31(38-3)30(37-2)16-22(25)15-29-26-17-27(33(40-5)32(39-4)24(26)11-13-36(19)29)28-14-21(10-12-35-28)20-6-8-23(34)9-7-20/h6-18H,1-5H3/q+1.
What are the key properties of 2-[4-(4-fluorophenyl)-2-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium?
2-[4-(4-fluorophenyl)-2-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 535.60 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-2-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 56592311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).