N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine

C44H31NO2 — CID 176881413

IUPACN-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine
SMILESCC(C)(C)c1ccc2ccc3c(N(c4cccc5c4oc4ccccc45)c4cccc5c4oc4ccccc45)ccc4ccc1c2c43
InChIInChI=1S/C44H31NO2/c1-44(2,3)34-24-20-26-19-23-33-35(25-21-27-18-22-32(34)40(26)41(27)33)45(36-14-8-12-30-28-10-4-6-16-38(28)46-42(30)36)37-15-9-13-31-29-11-5-7-17-39(29)47-43(31)37/h4-25H,1-3H3
InChIKeyNCZVHRKWNROOCA-UHFFFAOYSA-N
MW605.74 g/mol
LogP13.15
Rot. Bonds3

About N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine

N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine (PubChem CID 176881413) has the molecular formula C44H31NO2 and a molecular weight of 605.74 g/mol. Its IUPAC name is N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine.

Molecular Properties

Compound NameN-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine
PubChem CID176881413
Molecular FormulaC44H31NO2
Molecular Weight605.74 g/mol
Exact Mass605.24
IUPAC NameN-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine
SMILESCC(C)(C)c1ccc2ccc3c(N(c4cccc5c4oc4ccccc45)c4cccc5c4oc4ccccc45)ccc4ccc1c2c43
InChIInChI=1S/C44H31NO2/c1-44(2,3)34-24-20-26-19-23-33-35(25-21-27-18-22-32(34)40(26)41(27)33)45(36-14-8-12-30-28-10-4-6-16-38(28)46-42(30)36)37-15-9-13-31-29-11-5-7-17-39(29)47-43(31)37/h4-25H,1-3H3
InChIKeyNCZVHRKWNROOCA-UHFFFAOYSA-N
XLogP13.15
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine
CID 87618177
N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine
CID 58461843
1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-phenylphenyl)pyrene-1,5-diamine
CID 140901981
7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine
CID 122578909
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,N-dinaphthalen-1-ylnaphtho[1,2-b][1]benzofuran-1-amine
CID 167278045
N,N-di(dibenzofuran-4-yl)naphtho[1,2-b][1]benzofuran-10-amine
CID 168804104
N-methyl-N-phenyldibenzofuran-4-amine;N-phenyl-N-pyren-1-yl-6-(trifluoromethyl)dibenzofuran-4-amine;1,1,1-trifluoroethane
CID 144918654
1-N,1-N,6-N,6-N-tetrakis(3-methyldibenzofuran-4-yl)pyrene-1,6-diamine
CID 153297565
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
N-(6-tert-butylpyren-1-yl)-N-(1,8-naphthyridin-4-yl)-1,8-naphthyridin-4-amine
CID 176881279
7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine
CID 122578917

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine?
The IUPAC name of N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine (CID 176881413) is N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine.
What is the SMILES notation for N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine?
The canonical SMILES for N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine is CC(C)(C)c1ccc2ccc3c(N(c4cccc5c4oc4ccccc45)c4cccc5c4oc4ccccc45)ccc4ccc1c2c43.
What is the InChIKey of N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine?
The InChIKey is NCZVHRKWNROOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31NO2/c1-44(2,3)34-24-20-26-19-23-33-35(25-21-27-18-22-32(34)40(26)41(27)33)45(36-14-8-12-30-28-10-4-6-16-38(28)46-42(30)36)37-15-9-13-31-29-11-5-7-17-39(29)47-43(31)37/h4-25H,1-3H3.
What are the key properties of N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine?
N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine has a molecular weight of 605.74 g/mol, XLogP of 13.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine is sourced from PubChem (CID 176881413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).