1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine

C40H28N2 — CID 23019723

IUPAC1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C40H28N2/c1-5-13-31(14-6-1)41(32-15-7-2-8-16-32)37-27-23-29-22-26-36-38(28-24-30-21-25-35(37)39(29)40(30)36)42(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-28H
InChIKeyWTEJYGDMCOWSLV-UHFFFAOYSA-N
MW536.68 g/mol
LogP11.52
Rot. Bonds6

About 1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine

1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine (PubChem CID 23019723) has the molecular formula C40H28N2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
PubChem CID23019723
Molecular FormulaC40H28N2
Molecular Weight536.68 g/mol
Exact Mass536.23
IUPAC Name1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C40H28N2/c1-5-13-31(14-6-1)41(32-15-7-2-8-16-32)37-27-23-29-22-26-36-38(28-24-30-21-25-35(37)39(29)40(30)36)42(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-28H
InChIKeyWTEJYGDMCOWSLV-UHFFFAOYSA-N
XLogP11.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-N-phenylpyren-1-amine
CID 88558472
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]pyren-1-amine
CID 59165153
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
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
1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58322160
1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine
CID 59027571
1-N,8-N-diphenyl-1-N,8-N-dithiophen-2-ylpyrene-1,8-diamine
CID 59309031
6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine
CID 129054725
N-(4-nitrophenyl)-N-phenylpyren-1-amine
CID 139261293
1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 134169489

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine (CID 23019723) is 1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine is c1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine?
The InChIKey is WTEJYGDMCOWSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2/c1-5-13-31(14-6-1)41(32-15-7-2-8-16-32)37-27-23-29-22-26-36-38(28-24-30-21-25-35(37)39(29)40(30)36)42(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-28H.
What are the key properties of 1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine?
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine has a molecular weight of 536.68 g/mol, XLogP of 11.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine is sourced from PubChem (CID 23019723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).