1-(4-isoquinolin-1-yl-3-quinolin-2-yl-5-quinoxalin-2-yl-1-benzothiophen-6-yl)phthalazine

C42H24N6S — CID 90692965

IUPAC1-(4-isoquinolin-1-yl-3-quinolin-2-yl-5-quinoxalin-2-yl-1-benzothiophen-6-yl)phthalazine
SMILESc1ccc2nc(-c3csc4cc(-c5nncc6ccccc56)c(-c5cnc6ccccc6n5)c(-c5nccc6ccccc56)c34)ccc2c1
InChIInChI=1S/C42H24N6S/c1-4-12-28-25(9-1)19-20-43-42(28)40-38(36-23-44-34-15-7-8-16-35(34)47-36)30(41-29-13-5-2-11-27(29)22-45-48-41)21-37-39(40)31(24-49-37)33-18-17-26-10-3-6-14-32(26)46-33/h1-24H
InChIKeyNSEATHGJVMQDRM-UHFFFAOYSA-N
MW644.76 g/mol
LogP10.55
Rot. Bonds4

About 1-(4-isoquinolin-1-yl-3-quinolin-2-yl-5-quinoxalin-2-yl-1-benzothiophen-6-yl)phthalazine

1-(4-isoquinolin-1-yl-3-quinolin-2-yl-5-quinoxalin-2-yl-1-benzothiophen-6-yl)phthalazine (PubChem CID 90692965) has the molecular formula C42H24N6S and a molecular weight of 644.76 g/mol. Its IUPAC name is 1-(4-isoquinolin-1-yl-3-quinolin-2-yl-5-quinoxalin-2-yl-1-benzothiophen-6-yl)phthalazine.

Molecular Properties

Compound Name1-(4-isoquinolin-1-yl-3-quinolin-2-yl-5-quinoxalin-2-yl-1-benzothiophen-6-yl)phthalazine
PubChem CID90692965
Molecular FormulaC42H24N6S
Molecular Weight644.76 g/mol
Exact Mass644.18
IUPAC Name1-(4-isoquinolin-1-yl-3-quinolin-2-yl-5-quinoxalin-2-yl-1-benzothiophen-6-yl)phthalazine
SMILESc1ccc2nc(-c3csc4cc(-c5nncc6ccccc56)c(-c5cnc6ccccc6n5)c(-c5nccc6ccccc56)c34)ccc2c1
InChIInChI=1S/C42H24N6S/c1-4-12-28-25(9-1)19-20-43-42(28)40-38(36-23-44-34-15-7-8-16-35(34)47-36)30(41-29-13-5-2-11-27(29)22-45-48-41)21-37-39(40)31(24-49-37)33-18-17-26-10-3-6-14-32(26)46-33/h1-24H
InChIKeyNSEATHGJVMQDRM-UHFFFAOYSA-N
XLogP10.55
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-isoquinolin-1-yl-3-quinolin-2-yl-5-quinoxalin-2-yl-1-benzothiophen-6-yl)phthalazine?
The IUPAC name of 1-(4-isoquinolin-1-yl-3-quinolin-2-yl-5-quinoxalin-2-yl-1-benzothiophen-6-yl)phthalazine (CID 90692965) is 1-(4-isoquinolin-1-yl-3-quinolin-2-yl-5-quinoxalin-2-yl-1-benzothiophen-6-yl)phthalazine.
What is the SMILES notation for 1-(4-isoquinolin-1-yl-3-quinolin-2-yl-5-quinoxalin-2-yl-1-benzothiophen-6-yl)phthalazine?
The canonical SMILES for 1-(4-isoquinolin-1-yl-3-quinolin-2-yl-5-quinoxalin-2-yl-1-benzothiophen-6-yl)phthalazine is c1ccc2nc(-c3csc4cc(-c5nncc6ccccc56)c(-c5cnc6ccccc6n5)c(-c5nccc6ccccc56)c34)ccc2c1.
What is the InChIKey of 1-(4-isoquinolin-1-yl-3-quinolin-2-yl-5-quinoxalin-2-yl-1-benzothiophen-6-yl)phthalazine?
The InChIKey is NSEATHGJVMQDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6S/c1-4-12-28-25(9-1)19-20-43-42(28)40-38(36-23-44-34-15-7-8-16-35(34)47-36)30(41-29-13-5-2-11-27(29)22-45-48-41)21-37-39(40)31(24-49-37)33-18-17-26-10-3-6-14-32(26)46-33/h1-24H.
What are the key properties of 1-(4-isoquinolin-1-yl-3-quinolin-2-yl-5-quinoxalin-2-yl-1-benzothiophen-6-yl)phthalazine?
1-(4-isoquinolin-1-yl-3-quinolin-2-yl-5-quinoxalin-2-yl-1-benzothiophen-6-yl)phthalazine has a molecular weight of 644.76 g/mol, XLogP of 10.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isoquinolin-1-yl-3-quinolin-2-yl-5-quinoxalin-2-yl-1-benzothiophen-6-yl)phthalazine is sourced from PubChem (CID 90692965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).