1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine;ethane;1-N,1-N,6-N,6-N-tetra(isoquinolin-1-yl)pyrene-1,6-diamine

C150H122N16S2 — CID 159017483

IUPAC1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine;ethane;1-N,1-N,6-N,6-N-tetra(isoquinolin-1-yl)pyrene-1,6-diamine
SMILESCC.CC.CC.CC.CC.CC.c1ccc(N(c2nccc3ccccc23)c2ccc3ccc4c(N(c5ccccn5)c5nccc6ccccc56)ccc5ccc2c3c54)nc1.c1ccc2c(N(c3nccc4ccccc34)c3ccc4ccc5c(N(c6nccc7ccccc67)c6nccc7ccccc67)ccc6ccc3c4c65)nccc2c1.c1csc(N(c2nccc3ccccc23)c2ccc3ccc4c(N(c5cccs5)c5nccc6ccccc56)ccc5ccc2c3c54)c1
InChIInChI=1S/C52H32N6.C44H28N6.C42H26N4S2.6C2H6/c1-5-13-39-33(9-1)25-29-53-49(39)57(50-40-14-6-2-10-34(40)26-30-54-50)45-23-19-37-18-22-44-46(24-20-38-17-21-43(45)47(37)48(38)44)58(51-41-15-7-3-11-35(41)27-31-55-51)52-42-16-8-4-12-36(42)28-32-56-52;1-3-11-33-29(9-1)23-27-47-43(33)49(39-13-5-7-25-45-39)37-21-17-31-16-20-36-38(22-18-32-15-19-35(37)41(31)42(32)36)50(40-14-6-8-26-46-40)44-34-12-4-2-10-30(34)24-28-48-44;1-3-9-31-27(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;6*1-2/h1-32H;1-28H;1-26H;6*1-2H3
InChIKeyJTGUHHZOSCLDOB-UHFFFAOYSA-N
MW2212.87 g/mol
LogP44.03
Rot. Bonds18

About 1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine;ethane;1-N,1-N,6-N,6-N-tetra(isoquinolin-1-yl)pyrene-1,6-diamine

1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine;ethane;1-N,1-N,6-N,6-N-tetra(isoquinolin-1-yl)pyrene-1,6-diamine (PubChem CID 159017483) has the molecular formula C150H122N16S2 and a molecular weight of 2212.87 g/mol. Its IUPAC name is 1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine;ethane;1-N,1-N,6-N,6-N-tetra(isoquinolin-1-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine;ethane;1-N,1-N,6-N,6-N-tetra(isoquinolin-1-yl)pyrene-1,6-diamine
PubChem CID159017483
Molecular FormulaC150H122N16S2
Molecular Weight2212.87 g/mol
Exact Mass2210.95
IUPAC Name1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine;ethane;1-N,1-N,6-N,6-N-tetra(isoquinolin-1-yl)pyrene-1,6-diamine
SMILESCC.CC.CC.CC.CC.CC.c1ccc(N(c2nccc3ccccc23)c2ccc3ccc4c(N(c5ccccn5)c5nccc6ccccc56)ccc5ccc2c3c54)nc1.c1ccc2c(N(c3nccc4ccccc34)c3ccc4ccc5c(N(c6nccc7ccccc67)c6nccc7ccccc67)ccc6ccc3c4c65)nccc2c1.c1csc(N(c2nccc3ccccc23)c2ccc3ccc4c(N(c5cccs5)c5nccc6ccccc56)ccc5ccc2c3c54)c1
InChIInChI=1S/C52H32N6.C44H28N6.C42H26N4S2.6C2H6/c1-5-13-39-33(9-1)25-29-53-49(39)57(50-40-14-6-2-10-34(40)26-30-54-50)45-23-19-37-18-22-44-46(24-20-38-17-21-43(45)47(37)48(38)44)58(51-41-15-7-3-11-35(41)27-31-55-51)52-42-16-8-4-12-36(42)28-32-56-52;1-3-11-33-29(9-1)23-27-47-43(33)49(39-13-5-7-25-45-39)37-21-17-31-16-20-36-38(22-18-32-15-19-35(37)41(31)42(32)36)50(40-14-6-8-26-46-40)44-34-12-4-2-10-30(34)24-28-48-44;1-3-9-31-27(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;6*1-2/h1-32H;1-28H;1-26H;6*1-2H3
InChIKeyJTGUHHZOSCLDOB-UHFFFAOYSA-N
XLogP44.03
TPSA148.34 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002212.87
LogP ≤ 544.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine;ethane;1-N,1-N,6-N,6-N-tetra(isoquinolin-1-yl)pyrene-1,6-diamine with MolForge

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Related Compounds

1-N,6-N-di(dibenzothiophen-1-yl)-6-N-(2-fluorophenyl)-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 89798904
6-[3-(cyclobutylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[6-(ethylamino)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(5-methylthiophen-2-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(5-methylthiophen-3-yl)isoquinolin-8-amine;N-(1-methylsulfonylpiperidin-4-yl)-6-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine
CID 159808748
2,4-diphenyl-6-pyridin-2-ylpyridine;N-phenyl-1-(6-phenyl-2-pyridinyl)ethanimine;1-phenyl-N-(pyridin-2-ylmethyl)ethanimine;2-phenyl-6-pyridin-2-ylpyridine;2-[6-phenyl-4-(trifluoromethyl)-2-pyridinyl]pyrimidine;4-pyridin-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;2-pyridin-2-ylbenzo[h]quinoline;2-pyridin-2-yl-5,6-dihydrobenzo[h]quinoline;2-pyridin-2-yl-6-thiophen-2-ylpyridine
CID 161493152
1-Ethyl-2,7-dimethylbenzo[g]isoquinolin-2-ium;1-ethyl-2,8-dimethylbenzo[g]isoquinolin-2-ium;4-ethyl-3,6-dimethylquinazolin-3-ium;4-ethyl-3,7-dimethylquinazolin-3-ium;7-ethyl-2,6-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium;4-ethyl-3,7-dimethylthieno[3,2-d]pyrimidin-3-ium;4-ethyl-3,7-dimethyl-8-(trifluoromethyl)quinazolin-3-ium;4-ethyl-3,7,8-trimethylquinazolin-3-ium;4-ethyl-3,6,7-trimethylthieno[3,2-d]pyrimidin-3-ium
CID 162031399
7-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-2-N-dibenzothiophen-3-yl-2-N,7-N-bis(5-fluoro-2-pyridinyl)phenanthrene-2,7-diamine
CID 171736352
3-[Fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine
CID 140953743
7-[Fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine
CID 140955515
2-N-isoquinolin-1-yl-2-N,7-N,7-N-tri(isoquinolin-3-yl)-9,10-dimethylanthracene-2,7-diamine
CID 57902304
9,10-diphenyl-2-N,6-N-dipyridin-3-yl-2-N,6-N-dithiophen-2-ylanthracene-2,6-diamine
CID 57909475
9,10-dinaphthalen-2-yl-2-N,6-N-dipyridin-2-yl-2-N,6-N-dithiophen-2-ylanthracene-2,6-diamine
CID 57909480
9,10-ditert-butyl-2-N,6-N-dipyridin-2-yl-2-N,6-N-dithiophen-2-ylanthracene-2,6-diamine
CID 57909531
9,10-dinaphthalen-1-yl-2-N,6-N-dipyridin-3-yl-2-N,6-N-dithiophen-2-ylanthracene-2,6-diamine
CID 57909534

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine;ethane;1-N,1-N,6-N,6-N-tetra(isoquinolin-1-yl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine;ethane;1-N,1-N,6-N,6-N-tetra(isoquinolin-1-yl)pyrene-1,6-diamine (CID 159017483) is 1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine;ethane;1-N,1-N,6-N,6-N-tetra(isoquinolin-1-yl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine;ethane;1-N,1-N,6-N,6-N-tetra(isoquinolin-1-yl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine;ethane;1-N,1-N,6-N,6-N-tetra(isoquinolin-1-yl)pyrene-1,6-diamine is CC.CC.CC.CC.CC.CC.c1ccc(N(c2nccc3ccccc23)c2ccc3ccc4c(N(c5ccccn5)c5nccc6ccccc56)ccc5ccc2c3c54)nc1.c1ccc2c(N(c3nccc4ccccc34)c3ccc4ccc5c(N(c6nccc7ccccc67)c6nccc7ccccc67)ccc6ccc3c4c65)nccc2c1.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-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine;ethane;1-N,1-N,6-N,6-N-tetra(isoquinolin-1-yl)pyrene-1,6-diamine?
The InChIKey is JTGUHHZOSCLDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N6.C44H28N6.C42H26N4S2.6C2H6/c1-5-13-39-33(9-1)25-29-53-49(39)57(50-40-14-6-2-10-34(40)26-30-54-50)45-23-19-37-18-22-44-46(24-20-38-17-21-43(45)47(37)48(38)44)58(51-41-15-7-3-11-35(41)27-31-55-51)52-42-16-8-4-12-36(42)28-32-56-52;1-3-11-33-29(9-1)23-27-47-43(33)49(39-13-5-7-25-45-39)37-21-17-31-16-20-36-38(22-18-32-15-19-35(37)41(31)42(32)36)50(40-14-6-8-26-46-40)44-34-12-4-2-10-30(34)24-28-48-44;1-3-9-31-27(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;6*1-2/h1-32H;1-28H;1-26H;6*1-2H3.
What are the key properties of 1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine;ethane;1-N,1-N,6-N,6-N-tetra(isoquinolin-1-yl)pyrene-1,6-diamine?
1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine;ethane;1-N,1-N,6-N,6-N-tetra(isoquinolin-1-yl)pyrene-1,6-diamine has a molecular weight of 2212.87 g/mol, XLogP of 44.03, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine;ethane;1-N,1-N,6-N,6-N-tetra(isoquinolin-1-yl)pyrene-1,6-diamine is sourced from PubChem (CID 159017483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).