1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

C48H44N2 — CID 134169489

IUPAC1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCCc1cccc(CC)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(CC)cccc4CC)ccc4ccc1c2c43
InChIInChI=1S/C48H44N2/c1-5-33-17-15-18-34(6-2)47(33)49(39-21-11-9-12-22-39)43-31-27-37-26-30-42-44(32-28-38-25-29-41(43)45(37)46(38)42)50(40-23-13-10-14-24-40)48-35(7-3)19-16-20-36(48)8-4/h9-32H,5-8H2,1-4H3
InChIKeyORJZTGCBCWOYKP-UHFFFAOYSA-N
MW648.89 g/mol
LogP13.77
Rot. Bonds10

About 1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 134169489) has the molecular formula C48H44N2 and a molecular weight of 648.89 g/mol. Its IUPAC name is 1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID134169489
Molecular FormulaC48H44N2
Molecular Weight648.89 g/mol
Exact Mass648.35
IUPAC Name1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCCc1cccc(CC)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(CC)cccc4CC)ccc4ccc1c2c43
InChIInChI=1S/C48H44N2/c1-5-33-17-15-18-34(6-2)47(33)49(39-21-11-9-12-22-39)43-31-27-37-26-30-42-44(32-28-38-25-29-41(43)45(37)46(38)42)50(40-23-13-10-14-24-40)48-35(7-3)19-16-20-36(48)8-4/h9-32H,5-8H2,1-4H3
InChIKeyORJZTGCBCWOYKP-UHFFFAOYSA-N
XLogP13.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.89
LogP ≤ 513.77
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

1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-ethyl-6-methylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(2-ethyl-6-methylphenyl)pyrene-1,6-diamine
CID 162139755
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
1-N,6-N-bis(2-methyl-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062572
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine
CID 176876629
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
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-ethylphenyl)pyren-1-amine
CID 15279343
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]pyren-1-amine
CID 59165153
1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 88598762
N-phenyl-N-pyren-1-yl-5-[5-(N-pyren-1-ylanilino)furan-2-yl]furan-2-amine
CID 139844336
1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(3-ethylphenyl)pyrene-1,6-diamine
CID 129062585

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (CID 134169489) is 1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is CCc1cccc(CC)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(CC)cccc4CC)ccc4ccc1c2c43.
What is the InChIKey of 1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is ORJZTGCBCWOYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N2/c1-5-33-17-15-18-34(6-2)47(33)49(39-21-11-9-12-22-39)43-31-27-37-26-30-42-44(32-28-38-25-29-41(43)45(37)46(38)42)50(40-23-13-10-14-24-40)48-35(7-3)19-16-20-36(48)8-4/h9-32H,5-8H2,1-4H3.
What are the key properties of 1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 648.89 g/mol, XLogP of 13.77, 10 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(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 134169489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).