1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)pyrene-1,6-diamine

C60H48N2O2 — CID 153297521

IUPAC1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)pyrene-1,6-diamine
SMILESCCc1ccc2c(oc3ccccc32)c1N(c1cc(C)cc(C)c1)c1ccc2ccc3c(N(c4cc(C)cc(C)c4)c4c(CC)ccc5c4oc4ccccc45)ccc4ccc1c2c43
InChIInChI=1S/C60H48N2O2/c1-7-39-17-23-47-45-13-9-11-15-53(45)63-59(47)57(39)61(43-31-35(3)29-36(4)32-43)51-27-21-41-20-26-50-52(28-22-42-19-25-49(51)55(41)56(42)50)62(44-33-37(5)30-38(6)34-44)58-40(8-2)18-24-48-46-14-10-12-16-54(46)64-60(48)58/h9-34H,7-8H2,1-6H3
InChIKeyAMEPDYRCWDGQEU-UHFFFAOYSA-N
MW829.06 g/mol
LogP17.68
Rot. Bonds8

About 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)pyrene-1,6-diamine

1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)pyrene-1,6-diamine (PubChem CID 153297521) has the molecular formula C60H48N2O2 and a molecular weight of 829.06 g/mol. Its IUPAC name is 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)pyrene-1,6-diamine
PubChem CID153297521
Molecular FormulaC60H48N2O2
Molecular Weight829.06 g/mol
Exact Mass828.37
IUPAC Name1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)pyrene-1,6-diamine
SMILESCCc1ccc2c(oc3ccccc32)c1N(c1cc(C)cc(C)c1)c1ccc2ccc3c(N(c4cc(C)cc(C)c4)c4c(CC)ccc5c4oc4ccccc45)ccc4ccc1c2c43
InChIInChI=1S/C60H48N2O2/c1-7-39-17-23-47-45-13-9-11-15-53(45)63-59(47)57(39)61(43-31-35(3)29-36(4)32-43)51-27-21-41-20-26-50-52(28-22-42-19-25-49(51)55(41)56(42)50)62(44-33-37(5)30-38(6)34-44)58-40(8-2)18-24-48-46-14-10-12-16-54(46)64-60(48)58/h9-34H,7-8H2,1-6H3
InChIKeyAMEPDYRCWDGQEU-UHFFFAOYSA-N
XLogP17.68
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.06
LogP ≤ 517.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 146923994
N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine
CID 58461843
1-N,1-N,6-N,6-N-tetrakis(3-methyldibenzofuran-4-yl)pyrene-1,6-diamine
CID 153297565
1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(3-cyclohexyldibenzofuran-4-yl)pyrene-1,6-diamine;1-N,6-N-bis(3-cyclohexyldibenzofuran-4-yl)-1-N,6-N-bis(3,5-dimethylphenyl)pyrene-1,6-diamine
CID 157477279
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-methyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 153259447
1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 134169489
6-N-dibenzofuran-4-yl-1-N-(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane
CID 144918751
N-(4-dibenzofuran-4-ylphenyl)-3,8-diethyl-N-phenylpyren-1-amine
CID 58461967
1-N,6-N-di(dibenzofuran-1-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine
CID 146214369
N-[6-(3-dibenzofuran-4-yl-2-phenylpropyl)pyren-1-yl]-N-phenyldibenzofuran-4-amine
CID 163956670
1-N,6-N-di(dibenzofuran-4-yl)-1-N-[4-[2-[[4-[dibenzofuran-4-yl-[6-(N-dibenzofuran-4-yl-4-trimethylsilylanilino)pyren-1-yl]amino]phenyl]-dimethylsilyl]ethyl-dimethylsilyl]phenyl]-6-N-(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 153297607

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)pyrene-1,6-diamine (CID 153297521) is 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)pyrene-1,6-diamine is CCc1ccc2c(oc3ccccc32)c1N(c1cc(C)cc(C)c1)c1ccc2ccc3c(N(c4cc(C)cc(C)c4)c4c(CC)ccc5c4oc4ccccc45)ccc4ccc1c2c43.
What is the InChIKey of 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)pyrene-1,6-diamine?
The InChIKey is AMEPDYRCWDGQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48N2O2/c1-7-39-17-23-47-45-13-9-11-15-53(45)63-59(47)57(39)61(43-31-35(3)29-36(4)32-43)51-27-21-41-20-26-50-52(28-22-42-19-25-49(51)55(41)56(42)50)62(44-33-37(5)30-38(6)34-44)58-40(8-2)18-24-48-46-14-10-12-16-54(46)64-60(48)58/h9-34H,7-8H2,1-6H3.
What are the key properties of 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)pyrene-1,6-diamine?
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)pyrene-1,6-diamine has a molecular weight of 829.06 g/mol, XLogP of 17.68, 8 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(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)pyrene-1,6-diamine is sourced from PubChem (CID 153297521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).