1-N,5-N-di(dibenzothiophen-4-yl)-1-N,5-N-diphenylpyrene-1,5-diamine

C52H32N2S2 — CID 129062239

IUPAC1-N,5-N-di(dibenzothiophen-4-yl)-1-N,5-N-diphenylpyrene-1,5-diamine
SMILESc1ccc(N(c2cc3ccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)c4ccc5cccc2c5c34)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C52H32N2S2/c1-3-15-35(16-4-1)53(44-24-12-21-39-37-19-7-9-26-47(37)55-51(39)44)43-31-29-34-32-46(41-23-11-14-33-28-30-42(43)50(34)49(33)41)54(36-17-5-2-6-18-36)45-25-13-22-40-38-20-8-10-27-48(38)56-52(40)45/h1-32H
InChIKeyFMYQYWKXZPIODM-UHFFFAOYSA-N
MW748.98 g/mol
LogP16.26
Rot. Bonds6

About 1-N,5-N-di(dibenzothiophen-4-yl)-1-N,5-N-diphenylpyrene-1,5-diamine

1-N,5-N-di(dibenzothiophen-4-yl)-1-N,5-N-diphenylpyrene-1,5-diamine (PubChem CID 129062239) has the molecular formula C52H32N2S2 and a molecular weight of 748.98 g/mol. Its IUPAC name is 1-N,5-N-di(dibenzothiophen-4-yl)-1-N,5-N-diphenylpyrene-1,5-diamine.

Molecular Properties

Compound Name1-N,5-N-di(dibenzothiophen-4-yl)-1-N,5-N-diphenylpyrene-1,5-diamine
PubChem CID129062239
Molecular FormulaC52H32N2S2
Molecular Weight748.98 g/mol
Exact Mass748.20
IUPAC Name1-N,5-N-di(dibenzothiophen-4-yl)-1-N,5-N-diphenylpyrene-1,5-diamine
SMILESc1ccc(N(c2cc3ccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)c4ccc5cccc2c5c34)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C52H32N2S2/c1-3-15-35(16-4-1)53(44-24-12-21-39-37-19-7-9-26-47(37)55-51(39)44)43-31-29-34-32-46(41-23-11-14-33-28-30-42(43)50(34)49(33)41)54(36-17-5-2-6-18-36)45-25-13-22-40-38-20-8-10-27-48(38)56-52(40)45/h1-32H
InChIKeyFMYQYWKXZPIODM-UHFFFAOYSA-N
XLogP16.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.98
LogP ≤ 516.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,5-N-di(dibenzothiophen-4-yl)-1-N,5-N-diphenylpyrene-1,5-diamine?
The IUPAC name of 1-N,5-N-di(dibenzothiophen-4-yl)-1-N,5-N-diphenylpyrene-1,5-diamine (CID 129062239) is 1-N,5-N-di(dibenzothiophen-4-yl)-1-N,5-N-diphenylpyrene-1,5-diamine.
What is the SMILES notation for 1-N,5-N-di(dibenzothiophen-4-yl)-1-N,5-N-diphenylpyrene-1,5-diamine?
The canonical SMILES for 1-N,5-N-di(dibenzothiophen-4-yl)-1-N,5-N-diphenylpyrene-1,5-diamine is c1ccc(N(c2cc3ccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)c4ccc5cccc2c5c34)c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of 1-N,5-N-di(dibenzothiophen-4-yl)-1-N,5-N-diphenylpyrene-1,5-diamine?
The InChIKey is FMYQYWKXZPIODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S2/c1-3-15-35(16-4-1)53(44-24-12-21-39-37-19-7-9-26-47(37)55-51(39)44)43-31-29-34-32-46(41-23-11-14-33-28-30-42(43)50(34)49(33)41)54(36-17-5-2-6-18-36)45-25-13-22-40-38-20-8-10-27-48(38)56-52(40)45/h1-32H.
What are the key properties of 1-N,5-N-di(dibenzothiophen-4-yl)-1-N,5-N-diphenylpyrene-1,5-diamine?
1-N,5-N-di(dibenzothiophen-4-yl)-1-N,5-N-diphenylpyrene-1,5-diamine has a molecular weight of 748.98 g/mol, XLogP of 16.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,5-N-di(dibenzothiophen-4-yl)-1-N,5-N-diphenylpyrene-1,5-diamine is sourced from PubChem (CID 129062239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).