1-N,6-N-di(dibenzothiophen-4-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-yl-1,9-dihydropyrene-1,6-diamine

C52H36N4S2 — CID 168813966

IUPAC1-N,6-N-di(dibenzothiophen-4-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-yl-1,9-dihydropyrene-1,6-diamine
SMILESCC1=CC(N(c2ccccn2)c2cccc3c2sc2ccccc23)C2=CCc3c(C)cc(N(c4ccccn4)c4cccc5c4sc4ccccc45)c4ccc1c2c34
InChIInChI=1S/C52H36N4S2/c1-31-29-43(55(47-21-7-9-27-53-47)41-17-11-15-37-35-13-3-5-19-45(35)57-51(37)41)39-26-24-34-32(2)30-44(40-25-23-33(31)49(39)50(34)40)56(48-22-8-10-28-54-48)42-18-12-16-38-36-14-4-6-20-46(36)58-52(38)42/h3-23,25-30,43H,24H2,1-2H3
InChIKeyWWRRTQVBMYCHGI-UHFFFAOYSA-N
MW781.02 g/mol
LogP14.71
Rot. Bonds6

About 1-N,6-N-di(dibenzothiophen-4-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-yl-1,9-dihydropyrene-1,6-diamine

1-N,6-N-di(dibenzothiophen-4-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-yl-1,9-dihydropyrene-1,6-diamine (PubChem CID 168813966) has the molecular formula C52H36N4S2 and a molecular weight of 781.02 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzothiophen-4-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-yl-1,9-dihydropyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzothiophen-4-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-yl-1,9-dihydropyrene-1,6-diamine
PubChem CID168813966
Molecular FormulaC52H36N4S2
Molecular Weight781.02 g/mol
Exact Mass780.24
IUPAC Name1-N,6-N-di(dibenzothiophen-4-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-yl-1,9-dihydropyrene-1,6-diamine
SMILESCC1=CC(N(c2ccccn2)c2cccc3c2sc2ccccc23)C2=CCc3c(C)cc(N(c4ccccn4)c4cccc5c4sc4ccccc45)c4ccc1c2c34
InChIInChI=1S/C52H36N4S2/c1-31-29-43(55(47-21-7-9-27-53-47)41-17-11-15-37-35-13-3-5-19-45(35)57-51(37)41)39-26-24-34-32(2)30-44(40-25-23-33(31)49(39)50(34)40)56(48-22-8-10-28-54-48)42-18-12-16-38-36-14-4-6-20-46(36)58-52(38)42/h3-23,25-30,43H,24H2,1-2H3
InChIKeyWWRRTQVBMYCHGI-UHFFFAOYSA-N
XLogP14.71
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.02
LogP ≤ 514.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-N,6-N-di(dibenzothiophen-4-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-yl-1,9-dihydropyrene-1,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-N-isoquinolin-3-yl-3,8-dimethyl-1-N,1-N,6-N-triphenyl-1,9-dihydropyrene-1,6-diamine
CID 168814009
1-N-naphthalen-1-yl-6-N-naphthalen-2-yl-6-N-phenyl-3,8-di(propan-2-yl)-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine
CID 168814093
1-N-naphthalen-1-yl-1-N,6-N,3,8-tetraphenyl-6-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine
CID 168813974
1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 118952332
1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenyl-1,9-dihydropyrene-1,6-diamine
CID 168814076
6-N-dibenzofuran-4-yl-1-N-dibenzothiophen-4-yl-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 171595842
1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-di(dibenzothiophen-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 87618830
1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N,3-N,3-N,6-N,8-N,8-N-hexapyridin-2-ylpyrene-1,3,6,8-tetramine
CID 59309082
2-[6-[2-[naphthalen-1-yl(pyridin-2-yl)amino]dibenzothiophen-4-yl]-4-(2,4,6-trimethylphenyl)-2-pyridinyl]phenol
CID 140846298
6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 135192257
N-methyl-N-(4-methylphenyl)dibenzothiophen-4-amine
CID 138652425
N-dibenzothiophen-4-yl-N-(4-pyridin-4-ylphenyl)dibenzothiophen-4-amine
CID 169061493

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-di(dibenzothiophen-4-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-yl-1,9-dihydropyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(dibenzothiophen-4-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-yl-1,9-dihydropyrene-1,6-diamine (CID 168813966) is 1-N,6-N-di(dibenzothiophen-4-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-yl-1,9-dihydropyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(dibenzothiophen-4-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-yl-1,9-dihydropyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(dibenzothiophen-4-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-yl-1,9-dihydropyrene-1,6-diamine is CC1=CC(N(c2ccccn2)c2cccc3c2sc2ccccc23)C2=CCc3c(C)cc(N(c4ccccn4)c4cccc5c4sc4ccccc45)c4ccc1c2c34.
What is the InChIKey of 1-N,6-N-di(dibenzothiophen-4-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-yl-1,9-dihydropyrene-1,6-diamine?
The InChIKey is WWRRTQVBMYCHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N4S2/c1-31-29-43(55(47-21-7-9-27-53-47)41-17-11-15-37-35-13-3-5-19-45(35)57-51(37)41)39-26-24-34-32(2)30-44(40-25-23-33(31)49(39)50(34)40)56(48-22-8-10-28-54-48)42-18-12-16-38-36-14-4-6-20-46(36)58-52(38)42/h3-23,25-30,43H,24H2,1-2H3.
What are the key properties of 1-N,6-N-di(dibenzothiophen-4-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-yl-1,9-dihydropyrene-1,6-diamine?
1-N,6-N-di(dibenzothiophen-4-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-yl-1,9-dihydropyrene-1,6-diamine has a molecular weight of 781.02 g/mol, XLogP of 14.71, 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(dibenzothiophen-4-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-yl-1,9-dihydropyrene-1,6-diamine is sourced from PubChem (CID 168813966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).