N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine

C36H25NO — CID 58461843

IUPACN-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine
SMILESCc1cc(C)cc(N(c2ccc3ccc4cccc5ccc2c3c45)c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C36H25NO/c1-22-19-23(2)21-27(20-22)37(32-11-6-10-29-28-9-3-4-12-33(28)38-36(29)32)31-18-16-26-14-13-24-7-5-8-25-15-17-30(31)35(26)34(24)25/h3-21H,1-2H3
InChIKeyPCTXOJZPIKGFLW-UHFFFAOYSA-N
MW487.60 g/mol
LogP10.57
Rot. Bonds3

About N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine

N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine (PubChem CID 58461843) has the molecular formula C36H25NO and a molecular weight of 487.60 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine
PubChem CID58461843
Molecular FormulaC36H25NO
Molecular Weight487.60 g/mol
Exact Mass487.19
IUPAC NameN-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine
SMILESCc1cc(C)cc(N(c2ccc3ccc4cccc5ccc2c3c45)c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C36H25NO/c1-22-19-23(2)21-27(20-22)37(32-11-6-10-29-28-9-3-4-12-33(28)38-36(29)32)31-18-16-26-14-13-24-7-5-8-25-15-17-30(31)35(26)34(24)25/h3-21H,1-2H3
InChIKeyPCTXOJZPIKGFLW-UHFFFAOYSA-N
XLogP10.57
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 510.57
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-dibenzofuran-4-yl-1-N-(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane
CID 144918751
2-N,2-N,7-N,7-N-tetra(dibenzofuran-4-yl)pyrene-2,7-diamine
CID 123258916
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)pyrene-1,6-diamine
CID 153297521
N-(3,8-dicyclohexylpyren-1-yl)-N-phenyldibenzofuran-4-amine;N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine;N-(3,8-dimethylpyren-1-yl)-N-phenyldibenzofuran-4-amine
CID 158759545
1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-dimethylphenyl)-7-methylpyrene-1,3-diamine
CID 122578846
N-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 167411494
N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine
CID 176881413
N-[6-[4-(N-(2,4-diphenylphenyl)-4-methylanilino)phenyl]pyren-1-yl]-N-phenyldibenzofuran-4-amine;N-[6-[4-(4-methyl-N-(2-phenylphenyl)anilino)phenyl]pyren-1-yl]-N-phenyldibenzofuran-4-amine
CID 161073690
1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine
CID 87618177
1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-phenylphenyl)pyrene-1,5-diamine
CID 140901981
N-chrysen-1-yl-N-naphthalen-2-yldibenzofuran-4-amine
CID 170130871
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 N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine?
The IUPAC name of N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine (CID 58461843) is N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine.
What is the SMILES notation for N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine?
The canonical SMILES for N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine is Cc1cc(C)cc(N(c2ccc3ccc4cccc5ccc2c3c45)c2cccc3c2oc2ccccc23)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine?
The InChIKey is PCTXOJZPIKGFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25NO/c1-22-19-23(2)21-27(20-22)37(32-11-6-10-29-28-9-3-4-12-33(28)38-36(29)32)31-18-16-26-14-13-24-7-5-8-25-15-17-30(31)35(26)34(24)25/h3-21H,1-2H3.
What are the key properties of N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine?
N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine has a molecular weight of 487.60 g/mol, XLogP of 10.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine is sourced from PubChem (CID 58461843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).