1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine

C42H26N4S2 — CID 59308965

IUPAC1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine
SMILESc1csc(N(c2nccc3ccccc23)c2ccc3ccc4c(N(c5cccs5)c5nccc6ccccc56)ccc5ccc2c3c54)c1
InChIInChI=1S/C42H26N4S2/c1-3-9-31-27(7-1)21-23-43-41(31)45(37-11-5-25-47-37)35-19-15-29-14-18-34-36(20-16-30-13-17-33(35)39(29)40(30)34)46(38-12-6-26-48-38)42-32-10-4-2-8-28(32)22-24-44-42/h1-26H
InChIKeyMMKPDYVVYFUKRG-UHFFFAOYSA-N
MW650.83 g/mol
LogP12.74
Rot. Bonds6

About 1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine

1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine (PubChem CID 59308965) has the molecular formula C42H26N4S2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine
PubChem CID59308965
Molecular FormulaC42H26N4S2
Molecular Weight650.83 g/mol
Exact Mass650.16
IUPAC Name1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine
SMILESc1csc(N(c2nccc3ccccc23)c2ccc3ccc4c(N(c5cccs5)c5nccc6ccccc56)ccc5ccc2c3c54)c1
InChIInChI=1S/C42H26N4S2/c1-3-9-31-27(7-1)21-23-43-41(31)45(37-11-5-25-47-37)35-19-15-29-14-18-34-36(20-16-30-13-17-33(35)39(29)40(30)34)46(38-12-6-26-48-38)42-32-10-4-2-8-28(32)22-24-44-42/h1-26H
InChIKeyMMKPDYVVYFUKRG-UHFFFAOYSA-N
XLogP12.74
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine (CID 59308965) is 1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine is c1csc(N(c2nccc3ccccc23)c2ccc3ccc4c(N(c5cccs5)c5nccc6ccccc56)ccc5ccc2c3c54)c1.
What is the InChIKey of 1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine?
The InChIKey is MMKPDYVVYFUKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4S2/c1-3-9-31-27(7-1)21-23-43-41(31)45(37-11-5-25-47-37)35-19-15-29-14-18-34-36(20-16-30-13-17-33(35)39(29)40(30)34)46(38-12-6-26-48-38)42-32-10-4-2-8-28(32)22-24-44-42/h1-26H.
What are the key properties of 1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine?
1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine has a molecular weight of 650.83 g/mol, XLogP of 12.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine is sourced from PubChem (CID 59308965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).