1-N,6-N-bis(4-butoxy-2,6-dimethylphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine

C54H56N2O2 — CID 59309025

IUPAC1-N,6-N-bis(4-butoxy-2,6-dimethylphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine
SMILESCCCCOc1cc(C)c(N(c2ccc(C)cc2)c2ccc3ccc4c(N(c5ccc(C)cc5)c5c(C)cc(OCCCC)cc5C)ccc5ccc2c3c54)c(C)c1
InChIInChI=1S/C54H56N2O2/c1-9-11-29-57-45-31-37(5)53(38(6)32-45)55(43-21-13-35(3)14-22-43)49-27-19-41-18-26-48-50(28-20-42-17-25-47(49)51(41)52(42)48)56(44-23-15-36(4)16-24-44)54-39(7)33-46(34-40(54)8)58-30-12-10-2/h13-28,31-34H,9-12,29-30H2,1-8H3
InChIKeyKFRCCXFEBVOJDN-UHFFFAOYSA-N
MW765.05 g/mol
LogP15.73
Rot. Bonds14

About 1-N,6-N-bis(4-butoxy-2,6-dimethylphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine

1-N,6-N-bis(4-butoxy-2,6-dimethylphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine (PubChem CID 59309025) has the molecular formula C54H56N2O2 and a molecular weight of 765.05 g/mol. Its IUPAC name is 1-N,6-N-bis(4-butoxy-2,6-dimethylphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(4-butoxy-2,6-dimethylphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine
PubChem CID59309025
Molecular FormulaC54H56N2O2
Molecular Weight765.05 g/mol
Exact Mass764.43
IUPAC Name1-N,6-N-bis(4-butoxy-2,6-dimethylphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine
SMILESCCCCOc1cc(C)c(N(c2ccc(C)cc2)c2ccc3ccc4c(N(c5ccc(C)cc5)c5c(C)cc(OCCCC)cc5C)ccc5ccc2c3c54)c(C)c1
InChIInChI=1S/C54H56N2O2/c1-9-11-29-57-45-31-37(5)53(38(6)32-45)55(43-21-13-35(3)14-22-43)49-27-19-41-18-26-48-50(28-20-42-17-25-47(49)51(41)52(42)48)56(44-23-15-36(4)16-24-44)54-39(7)33-46(34-40(54)8)58-30-12-10-2/h13-28,31-34H,9-12,29-30H2,1-8H3
InChIKeyKFRCCXFEBVOJDN-UHFFFAOYSA-N
XLogP15.73
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.05
LogP ≤ 515.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,6-N-bis[4-(3-anthracen-9-ylpropyl)phenyl]-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;1-N,6-N-bis[4-[3-(4-butoxyphenyl)propoxy]phenyl]-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis[4-(3-phenylpropoxy)phenyl]pyrene-1,6-diamine
CID 158585329
1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine
CID 153440201
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine
CID 129062606
4-(4-butoxyphenyl)-5-(4-methylphenyl)-1-N,1-N,2-N,2-N-tetrakis(4-phenylphenyl)benzene-1,2-diamine
CID 118601967
4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile
CID 153440222
2-butoxy-6-methylnaphthalene
CID 58718847
1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine
CID 58322198
2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine
CID 59372339
3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol
CID 59739434
[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenyl] formate
CID 58803545
8-N,8-N,22-N,22-N-tetrakis(4-butoxyphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
CID 58890322
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(4-butoxy-2,6-dimethylphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(4-butoxy-2,6-dimethylphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine (CID 59309025) is 1-N,6-N-bis(4-butoxy-2,6-dimethylphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(4-butoxy-2,6-dimethylphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(4-butoxy-2,6-dimethylphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine is CCCCOc1cc(C)c(N(c2ccc(C)cc2)c2ccc3ccc4c(N(c5ccc(C)cc5)c5c(C)cc(OCCCC)cc5C)ccc5ccc2c3c54)c(C)c1.
What is the InChIKey of 1-N,6-N-bis(4-butoxy-2,6-dimethylphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine?
The InChIKey is KFRCCXFEBVOJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N2O2/c1-9-11-29-57-45-31-37(5)53(38(6)32-45)55(43-21-13-35(3)14-22-43)49-27-19-41-18-26-48-50(28-20-42-17-25-47(49)51(41)52(42)48)56(44-23-15-36(4)16-24-44)54-39(7)33-46(34-40(54)8)58-30-12-10-2/h13-28,31-34H,9-12,29-30H2,1-8H3.
What are the key properties of 1-N,6-N-bis(4-butoxy-2,6-dimethylphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine?
1-N,6-N-bis(4-butoxy-2,6-dimethylphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine has a molecular weight of 765.05 g/mol, XLogP of 15.73, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(4-butoxy-2,6-dimethylphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 59309025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).