1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine

C54H40N2 — CID 58323056

IUPAC1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
SMILESCc1ccc(N(c2ccccc2)c2cc(-c3ccccc3)c3ccc4c(N(c5ccccc5)c5ccc(C)cc5)cc(-c5ccccc5)c5ccc2c3c54)cc1
InChIInChI=1S/C54H40N2/c1-37-23-27-43(28-24-37)55(41-19-11-5-12-20-41)51-35-49(39-15-7-3-8-16-39)45-32-34-48-52(56(42-21-13-6-14-22-42)44-29-25-38(2)26-30-44)36-50(40-17-9-4-10-18-40)46-31-33-47(51)53(45)54(46)48/h3-36H,1-2H3
InChIKeyQKQNZVQRDYONHF-UHFFFAOYSA-N
MW716.93 g/mol
LogP15.47
Rot. Bonds8

About 1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine

1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine (PubChem CID 58323056) has the molecular formula C54H40N2 and a molecular weight of 716.93 g/mol. Its IUPAC name is 1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
PubChem CID58323056
Molecular FormulaC54H40N2
Molecular Weight716.93 g/mol
Exact Mass716.32
IUPAC Name1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
SMILESCc1ccc(N(c2ccccc2)c2cc(-c3ccccc3)c3ccc4c(N(c5ccccc5)c5ccc(C)cc5)cc(-c5ccccc5)c5ccc2c3c54)cc1
InChIInChI=1S/C54H40N2/c1-37-23-27-43(28-24-37)55(41-19-11-5-12-20-41)51-35-49(39-15-7-3-8-16-39)45-32-34-48-52(56(42-21-13-6-14-22-42)44-29-25-38(2)26-30-44)36-50(40-17-9-4-10-18-40)46-31-33-47(51)53(45)54(46)48/h3-36H,1-2H3
InChIKeyQKQNZVQRDYONHF-UHFFFAOYSA-N
XLogP15.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 515.47
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,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
CID 118516667
3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
CID 118516665
3,8-diphenyl-1-N,6-N-bis(4-phenylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383859
1-N,6-N-dinaphthalen-2-yl-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323098
1-N,6-N-bis(3-methylphenyl)-3,8-diphenyl-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383811
3,8-bis(2,6-ditert-butyl-10-phenylanthracen-9-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine
CID 59309088
1-N,6-N-bis(9,9-dimethylfluoren-2-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58322989
3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-1,3-diamine
CID 139762641
6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
CID 137470587
1-N,6-N-bis(3,4-dimethylphenyl)-3,8-diphenyl-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383819
N,N-bis(3,5-dimethylphenyl)-6-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3,8-diphenylpyren-1-amine
CID 118516681
1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383913

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine (CID 58323056) is 1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine is Cc1ccc(N(c2ccccc2)c2cc(-c3ccccc3)c3ccc4c(N(c5ccccc5)c5ccc(C)cc5)cc(-c5ccccc5)c5ccc2c3c54)cc1.
What is the InChIKey of 1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine?
The InChIKey is QKQNZVQRDYONHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2/c1-37-23-27-43(28-24-37)55(41-19-11-5-12-20-41)51-35-49(39-15-7-3-8-16-39)45-32-34-48-52(56(42-21-13-6-14-22-42)44-29-25-38(2)26-30-44)36-50(40-17-9-4-10-18-40)46-31-33-47(51)53(45)54(46)48/h3-36H,1-2H3.
What are the key properties of 1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine?
1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine has a molecular weight of 716.93 g/mol, XLogP of 15.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine is sourced from PubChem (CID 58323056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).