6-[2-(1,3-dithiol-2-ylidene)-1,1,1-tri(isoquinolin-6-yl)-1,3-dithiol-1-yl]isoquinoline

C42H28N4S4 — CID 156635235

IUPAC6-[2-(1,3-dithiol-2-ylidene)-1,1,1-tri(isoquinolin-6-yl)-1,3-dithiol-1-yl]isoquinoline
SMILESC1=CSC(=C2SC=CS2(c2ccc3cnccc3c2)(c2ccc3cnccc3c2)(c2ccc3cnccc3c2)c2ccc3cnccc3c2)S1
InChIInChI=1S/C42H28N4S4/c1-5-37(21-29-9-13-43-25-33(1)29)50(20-19-49-42(50)41-47-17-18-48-41,38-6-2-34-26-44-14-10-30(34)22-38,39-7-3-35-27-45-15-11-31(35)23-39)40-8-4-36-28-46-16-12-32(36)24-40/h1-28H
InChIKeyUOAYEUQJTHCUOH-UHFFFAOYSA-N
MW716.98 g/mol
LogP12.59
Rot. Bonds4

About 6-[2-(1,3-dithiol-2-ylidene)-1,1,1-tri(isoquinolin-6-yl)-1,3-dithiol-1-yl]isoquinoline

6-[2-(1,3-dithiol-2-ylidene)-1,1,1-tri(isoquinolin-6-yl)-1,3-dithiol-1-yl]isoquinoline (PubChem CID 156635235) has the molecular formula C42H28N4S4 and a molecular weight of 716.98 g/mol. Its IUPAC name is 6-[2-(1,3-dithiol-2-ylidene)-1,1,1-tri(isoquinolin-6-yl)-1,3-dithiol-1-yl]isoquinoline.

Molecular Properties

Compound Name6-[2-(1,3-dithiol-2-ylidene)-1,1,1-tri(isoquinolin-6-yl)-1,3-dithiol-1-yl]isoquinoline
PubChem CID156635235
Molecular FormulaC42H28N4S4
Molecular Weight716.98 g/mol
Exact Mass716.12
IUPAC Name6-[2-(1,3-dithiol-2-ylidene)-1,1,1-tri(isoquinolin-6-yl)-1,3-dithiol-1-yl]isoquinoline
SMILESC1=CSC(=C2SC=CS2(c2ccc3cnccc3c2)(c2ccc3cnccc3c2)(c2ccc3cnccc3c2)c2ccc3cnccc3c2)S1
InChIInChI=1S/C42H28N4S4/c1-5-37(21-29-9-13-43-25-33(1)29)50(20-19-49-42(50)41-47-17-18-48-41,38-6-2-34-26-44-14-10-30(34)22-38,39-7-3-35-27-45-15-11-31(35)23-39)40-8-4-36-28-46-16-12-32(36)24-40/h1-28H
InChIKeyUOAYEUQJTHCUOH-UHFFFAOYSA-N
XLogP12.59
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.98
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-dithiol-2-ylidene)-1,1,1-tri(isoquinolin-6-yl)-1,3-dithiol-1-yl]isoquinoline?
The IUPAC name of 6-[2-(1,3-dithiol-2-ylidene)-1,1,1-tri(isoquinolin-6-yl)-1,3-dithiol-1-yl]isoquinoline (CID 156635235) is 6-[2-(1,3-dithiol-2-ylidene)-1,1,1-tri(isoquinolin-6-yl)-1,3-dithiol-1-yl]isoquinoline.
What is the SMILES notation for 6-[2-(1,3-dithiol-2-ylidene)-1,1,1-tri(isoquinolin-6-yl)-1,3-dithiol-1-yl]isoquinoline?
The canonical SMILES for 6-[2-(1,3-dithiol-2-ylidene)-1,1,1-tri(isoquinolin-6-yl)-1,3-dithiol-1-yl]isoquinoline is C1=CSC(=C2SC=CS2(c2ccc3cnccc3c2)(c2ccc3cnccc3c2)(c2ccc3cnccc3c2)c2ccc3cnccc3c2)S1.
What is the InChIKey of 6-[2-(1,3-dithiol-2-ylidene)-1,1,1-tri(isoquinolin-6-yl)-1,3-dithiol-1-yl]isoquinoline?
The InChIKey is UOAYEUQJTHCUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4S4/c1-5-37(21-29-9-13-43-25-33(1)29)50(20-19-49-42(50)41-47-17-18-48-41,38-6-2-34-26-44-14-10-30(34)22-38,39-7-3-35-27-45-15-11-31(35)23-39)40-8-4-36-28-46-16-12-32(36)24-40/h1-28H.
What are the key properties of 6-[2-(1,3-dithiol-2-ylidene)-1,1,1-tri(isoquinolin-6-yl)-1,3-dithiol-1-yl]isoquinoline?
6-[2-(1,3-dithiol-2-ylidene)-1,1,1-tri(isoquinolin-6-yl)-1,3-dithiol-1-yl]isoquinoline has a molecular weight of 716.98 g/mol, XLogP of 12.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,3-dithiol-2-ylidene)-1,1,1-tri(isoquinolin-6-yl)-1,3-dithiol-1-yl]isoquinoline is sourced from PubChem (CID 156635235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).