1-N,6-N-bis(3,4-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine

C68H56N2 — CID 58322846

IUPAC1-N,6-N-bis(3,4-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
SMILESCCc1ccc(N(c2ccc(C)c(C)c2)c2cc(-c3ccc4ccccc4c3)c3ccc4c(N(c5ccc(CC)cc5)c5ccc(C)c(C)c5)cc(-c5ccc6ccccc6c5)c5ccc2c3c54)cc1
InChIInChI=1S/C68H56N2/c1-7-47-19-29-55(30-20-47)69(57-27-17-43(3)45(5)37-57)65-41-63(53-25-23-49-13-9-11-15-51(49)39-53)59-34-36-62-66(70(56-31-21-48(8-2)22-32-56)58-28-18-44(4)46(6)38-58)42-64(60-33-35-61(65)67(59)68(60)62)54-26-24-50-14-10-12-16-52(50)40-54/h9-42H,7-8H2,1-6H3
InChIKeyLTQOXUJAARPBBD-UHFFFAOYSA-N
MW901.21 g/mol
LogP19.52
Rot. Bonds10

About 1-N,6-N-bis(3,4-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine

1-N,6-N-bis(3,4-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine (PubChem CID 58322846) has the molecular formula C68H56N2 and a molecular weight of 901.21 g/mol. Its IUPAC name is 1-N,6-N-bis(3,4-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(3,4-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
PubChem CID58322846
Molecular FormulaC68H56N2
Molecular Weight901.21 g/mol
Exact Mass900.44
IUPAC Name1-N,6-N-bis(3,4-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
SMILESCCc1ccc(N(c2ccc(C)c(C)c2)c2cc(-c3ccc4ccccc4c3)c3ccc4c(N(c5ccc(CC)cc5)c5ccc(C)c(C)c5)cc(-c5ccc6ccccc6c5)c5ccc2c3c54)cc1
InChIInChI=1S/C68H56N2/c1-7-47-19-29-55(30-20-47)69(57-27-17-43(3)45(5)37-57)65-41-63(53-25-23-49-13-9-11-15-51(49)39-53)59-34-36-62-66(70(56-31-21-48(8-2)22-32-56)58-28-18-44(4)46(6)38-58)42-64(60-33-35-61(65)67(59)68(60)62)54-26-24-50-14-10-12-16-52(50)40-54/h9-42H,7-8H2,1-6H3
InChIKeyLTQOXUJAARPBBD-UHFFFAOYSA-N
XLogP19.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.21
LogP ≤ 519.52
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

6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(4-ethyl-3,5-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
CID 143938191
1-N,6-N-dinaphthalen-2-yl-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323098
1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 158240159
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-[4-[4-(N-(3,4-dimethylphenyl)-4-ethylanilino)-3-methylphenyl]-2-methylphenyl]-N-(4-ethylphenyl)-3,4-dimethylaniline
CID 20617990
1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
CID 160638622
6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine
CID 59515013
1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323056
6-N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-1-N-(3,4-diethylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-bis(3,4,5-triethylphenyl)pyrene-1,6-diamine
CID 143933794
N-(4-ethylphenyl)-N-phenylnaphthalen-2-amine
CID 15445670
3-methyl-4-[2-methyl-4-(N-(2-methylphenyl)-4-naphthalen-2-ylanilino)phenyl]-N-(2-methylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 121322814
3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
CID 118516665

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(3,4-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(3,4-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine (CID 58322846) is 1-N,6-N-bis(3,4-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(3,4-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(3,4-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine is CCc1ccc(N(c2ccc(C)c(C)c2)c2cc(-c3ccc4ccccc4c3)c3ccc4c(N(c5ccc(CC)cc5)c5ccc(C)c(C)c5)cc(-c5ccc6ccccc6c5)c5ccc2c3c54)cc1.
What is the InChIKey of 1-N,6-N-bis(3,4-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine?
The InChIKey is LTQOXUJAARPBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56N2/c1-7-47-19-29-55(30-20-47)69(57-27-17-43(3)45(5)37-57)65-41-63(53-25-23-49-13-9-11-15-51(49)39-53)59-34-36-62-66(70(56-31-21-48(8-2)22-32-56)58-28-18-44(4)46(6)38-58)42-64(60-33-35-61(65)67(59)68(60)62)54-26-24-50-14-10-12-16-52(50)40-54/h9-42H,7-8H2,1-6H3.
What are the key properties of 1-N,6-N-bis(3,4-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine?
1-N,6-N-bis(3,4-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine has a molecular weight of 901.21 g/mol, XLogP of 19.52, 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(3,4-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine is sourced from PubChem (CID 58322846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).