1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-dimethylphenyl)-7-methylpyrene-1,3-diamine

C57H42N2O2 — CID 122578846

IUPAC1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-dimethylphenyl)-7-methylpyrene-1,3-diamine
SMILESCc1ccc(N(c2cc(N(c3ccc(C)cc3C)c3cccc4c3oc3ccccc34)c3ccc4cc(C)cc5ccc2c3c54)c2cccc3c2oc2ccccc23)c(C)c1
InChIInChI=1S/C57H42N2O2/c1-33-20-26-46(36(4)28-33)58(48-16-10-14-42-40-12-6-8-18-52(40)60-56(42)48)50-32-51(45-25-23-39-31-35(3)30-38-22-24-44(50)55(45)54(38)39)59(47-27-21-34(2)29-37(47)5)49-17-11-15-43-41-13-7-9-19-53(41)61-57(43)49/h6-32H,1-5H3
InChIKeyHSZPEDNHEPEHCH-UHFFFAOYSA-N
MW786.98 g/mol
LogP16.86
Rot. Bonds6

About 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-dimethylphenyl)-7-methylpyrene-1,3-diamine

1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-dimethylphenyl)-7-methylpyrene-1,3-diamine (PubChem CID 122578846) has the molecular formula C57H42N2O2 and a molecular weight of 786.98 g/mol. Its IUPAC name is 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-dimethylphenyl)-7-methylpyrene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-dimethylphenyl)-7-methylpyrene-1,3-diamine
PubChem CID122578846
Molecular FormulaC57H42N2O2
Molecular Weight786.98 g/mol
Exact Mass786.32
IUPAC Name1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-dimethylphenyl)-7-methylpyrene-1,3-diamine
SMILESCc1ccc(N(c2cc(N(c3ccc(C)cc3C)c3cccc4c3oc3ccccc34)c3ccc4cc(C)cc5ccc2c3c54)c2cccc3c2oc2ccccc23)c(C)c1
InChIInChI=1S/C57H42N2O2/c1-33-20-26-46(36(4)28-33)58(48-16-10-14-42-40-12-6-8-18-52(40)60-56(42)48)50-32-51(45-25-23-39-31-35(3)30-38-22-24-44(50)55(45)54(38)39)59(47-27-21-34(2)29-37(47)5)49-17-11-15-43-41-13-7-9-19-53(41)61-57(43)49/h6-32H,1-5H3
InChIKeyHSZPEDNHEPEHCH-UHFFFAOYSA-N
XLogP16.86
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.98
LogP ≤ 516.86
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

7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine
CID 122578909
7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine
CID 122578950
N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine
CID 58461843
7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
CID 160798873
1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine
CID 87618177
2-N,2-N,7-N,7-N-tetra(dibenzofuran-4-yl)pyrene-2,7-diamine
CID 123258916
7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(5-methyl-2-phenylphenyl)pyrene-1,3-diamine
CID 122578953
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methylnaphthalen-1-yl)-3,8-diphenylpyrene-1,6-diamine
CID 159400062
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
3,8-dicyclopentyl-1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine
CID 121274506
7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine;7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-diphenylphenyl)pyrene-1,3-diamine;7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
CID 159865110
2,7-bis(N-dibenzofuran-4-yl-2-methylanilino)pyrene-1,6-dicarbonitrile
CID 90057595

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-dimethylphenyl)-7-methylpyrene-1,3-diamine?
The IUPAC name of 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-dimethylphenyl)-7-methylpyrene-1,3-diamine (CID 122578846) is 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-dimethylphenyl)-7-methylpyrene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-dimethylphenyl)-7-methylpyrene-1,3-diamine?
The canonical SMILES for 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-dimethylphenyl)-7-methylpyrene-1,3-diamine is Cc1ccc(N(c2cc(N(c3ccc(C)cc3C)c3cccc4c3oc3ccccc34)c3ccc4cc(C)cc5ccc2c3c54)c2cccc3c2oc2ccccc23)c(C)c1.
What is the InChIKey of 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-dimethylphenyl)-7-methylpyrene-1,3-diamine?
The InChIKey is HSZPEDNHEPEHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N2O2/c1-33-20-26-46(36(4)28-33)58(48-16-10-14-42-40-12-6-8-18-52(40)60-56(42)48)50-32-51(45-25-23-39-31-35(3)30-38-22-24-44(50)55(45)54(38)39)59(47-27-21-34(2)29-37(47)5)49-17-11-15-43-41-13-7-9-19-53(41)61-57(43)49/h6-32H,1-5H3.
What are the key properties of 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-dimethylphenyl)-7-methylpyrene-1,3-diamine?
1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-dimethylphenyl)-7-methylpyrene-1,3-diamine has a molecular weight of 786.98 g/mol, XLogP of 16.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-dimethylphenyl)-7-methylpyrene-1,3-diamine is sourced from PubChem (CID 122578846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).