1-N-dibenzothiophen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine

C40H26N2S — CID 167067409

IUPAC1-N-dibenzothiophen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESc1ccc(Nc2ccc3ccc4c(N(c5ccccc5)c5ccc6sc7ccccc7c6c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C40H26N2S/c1-3-9-28(10-4-1)41-35-22-17-26-16-21-33-36(23-18-27-15-20-32(35)39(26)40(27)33)42(29-11-5-2-6-12-29)30-19-24-38-34(25-30)31-13-7-8-14-37(31)43-38/h1-25,41H
InChIKeyQWHUETZNXLJVAQ-UHFFFAOYSA-N
MW566.73 g/mol
LogP12.17
Rot. Bonds5

About 1-N-dibenzothiophen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine

1-N-dibenzothiophen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 167067409) has the molecular formula C40H26N2S and a molecular weight of 566.73 g/mol. Its IUPAC name is 1-N-dibenzothiophen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N-dibenzothiophen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID167067409
Molecular FormulaC40H26N2S
Molecular Weight566.73 g/mol
Exact Mass566.18
IUPAC Name1-N-dibenzothiophen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESc1ccc(Nc2ccc3ccc4c(N(c5ccccc5)c5ccc6sc7ccccc7c6c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C40H26N2S/c1-3-9-28(10-4-1)41-35-22-17-26-16-21-33-36(23-18-27-15-20-32(35)39(26)40(27)33)42(29-11-5-2-6-12-29)30-19-24-38-34(25-30)31-13-7-8-14-37(31)43-38/h1-25,41H
InChIKeyQWHUETZNXLJVAQ-UHFFFAOYSA-N
XLogP12.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.73
LogP ≤ 512.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 165046461
1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 166584273
8-N-naphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine
CID 131979973
N-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine
CID 118012272
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
N-[3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484
N-[4-[4-(N-dibenzothiophen-2-ylanilino)naphthalen-1-yl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 71126719
7-N-naphthalen-1-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146574134
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 58462027
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 161138976

Frequently Asked Questions

What is the IUPAC name of 1-N-dibenzothiophen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N-dibenzothiophen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine (CID 167067409) is 1-N-dibenzothiophen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N-dibenzothiophen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N-dibenzothiophen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine is c1ccc(Nc2ccc3ccc4c(N(c5ccccc5)c5ccc6sc7ccccc7c6c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N-dibenzothiophen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is QWHUETZNXLJVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2S/c1-3-9-28(10-4-1)41-35-22-17-26-16-21-33-36(23-18-27-15-20-32(35)39(26)40(27)33)42(29-11-5-2-6-12-29)30-19-24-38-34(25-30)31-13-7-8-14-37(31)43-38/h1-25,41H.
What are the key properties of 1-N-dibenzothiophen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N-dibenzothiophen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 566.73 g/mol, XLogP of 12.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-dibenzothiophen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 167067409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).