1-N,8-N-diphenyl-1-N,8-N-dithiophen-2-ylpyrene-1,8-diamine

C36H24N2S2 — CID 59309031

IUPAC1-N,8-N-diphenyl-1-N,8-N-dithiophen-2-ylpyrene-1,8-diamine
SMILESc1ccc(N(c2cccs2)c2ccc3ccc4ccc(N(c5ccccc5)c5cccs5)c5ccc2c3c45)cc1
InChIInChI=1S/C36H24N2S2/c1-3-9-27(10-4-1)37(33-13-7-23-39-33)31-21-17-25-15-16-26-18-22-32(30-20-19-29(31)35(25)36(26)30)38(34-14-8-24-40-34)28-11-5-2-6-12-28/h1-24H
InChIKeySKWIOZSAVSJBLV-UHFFFAOYSA-N
MW548.74 g/mol
LogP11.65
Rot. Bonds6

About 1-N,8-N-diphenyl-1-N,8-N-dithiophen-2-ylpyrene-1,8-diamine

1-N,8-N-diphenyl-1-N,8-N-dithiophen-2-ylpyrene-1,8-diamine (PubChem CID 59309031) has the molecular formula C36H24N2S2 and a molecular weight of 548.74 g/mol. Its IUPAC name is 1-N,8-N-diphenyl-1-N,8-N-dithiophen-2-ylpyrene-1,8-diamine.

Molecular Properties

Compound Name1-N,8-N-diphenyl-1-N,8-N-dithiophen-2-ylpyrene-1,8-diamine
PubChem CID59309031
Molecular FormulaC36H24N2S2
Molecular Weight548.74 g/mol
Exact Mass548.14
IUPAC Name1-N,8-N-diphenyl-1-N,8-N-dithiophen-2-ylpyrene-1,8-diamine
SMILESc1ccc(N(c2cccs2)c2ccc3ccc4ccc(N(c5ccccc5)c5cccs5)c5ccc2c3c45)cc1
InChIInChI=1S/C36H24N2S2/c1-3-9-27(10-4-1)37(33-13-7-23-39-33)31-21-17-25-15-16-26-18-22-32(30-20-19-29(31)35(25)36(26)30)38(34-14-8-24-40-34)28-11-5-2-6-12-28/h1-24H
InChIKeySKWIOZSAVSJBLV-UHFFFAOYSA-N
XLogP11.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.74
LogP ≤ 511.65
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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Related Compounds

1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
1-N,6-N-dipyridin-2-yl-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine
CID 59309161
N-(2-bromophenyl)-N-phenylthiophen-2-amine
CID 155666006
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
N-(4-chlorophenyl)-N-phenylpyren-1-amine
CID 88558472
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]pyren-1-amine
CID 59165153
2-N,5-N,3,4-tetraphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine
CID 139840479
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine
CID 139840466
1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 134169489
1-N,6-N-bis[3-(3,5-diphenylphenyl)phenyl]-1-N,6-N-bis[4-(3-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[4-(3,5-diphenylphenyl)phenyl]-1-N,6-N-bis[3-(3-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[3-(3-phenylphenyl)phenyl]-1-N,6-N-bis[4-(3-phenylphenyl)phenyl]pyrene-1,6-diamine
CID 163898864
6-N,6-N-diphenyl-1-N,1-N-dipyridin-2-ylpyrene-1,6-diamine
CID 90756676

Frequently Asked Questions

What is the IUPAC name of 1-N,8-N-diphenyl-1-N,8-N-dithiophen-2-ylpyrene-1,8-diamine?
The IUPAC name of 1-N,8-N-diphenyl-1-N,8-N-dithiophen-2-ylpyrene-1,8-diamine (CID 59309031) is 1-N,8-N-diphenyl-1-N,8-N-dithiophen-2-ylpyrene-1,8-diamine.
What is the SMILES notation for 1-N,8-N-diphenyl-1-N,8-N-dithiophen-2-ylpyrene-1,8-diamine?
The canonical SMILES for 1-N,8-N-diphenyl-1-N,8-N-dithiophen-2-ylpyrene-1,8-diamine is c1ccc(N(c2cccs2)c2ccc3ccc4ccc(N(c5ccccc5)c5cccs5)c5ccc2c3c45)cc1.
What is the InChIKey of 1-N,8-N-diphenyl-1-N,8-N-dithiophen-2-ylpyrene-1,8-diamine?
The InChIKey is SKWIOZSAVSJBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2S2/c1-3-9-27(10-4-1)37(33-13-7-23-39-33)31-21-17-25-15-16-26-18-22-32(30-20-19-29(31)35(25)36(26)30)38(34-14-8-24-40-34)28-11-5-2-6-12-28/h1-24H.
What are the key properties of 1-N,8-N-diphenyl-1-N,8-N-dithiophen-2-ylpyrene-1,8-diamine?
1-N,8-N-diphenyl-1-N,8-N-dithiophen-2-ylpyrene-1,8-diamine has a molecular weight of 548.74 g/mol, XLogP of 11.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,8-N-diphenyl-1-N,8-N-dithiophen-2-ylpyrene-1,8-diamine is sourced from PubChem (CID 59309031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).