2,7-ditert-butylpyrene-4,9-diamine

C24H28N2 — CID 170699575

IUPAC2,7-ditert-butylpyrene-4,9-diamine
SMILESCC(C)(C)c1cc2cc(N)c3cc(C(C)(C)C)cc4cc(N)c(c1)c2c43
InChIInChI=1S/C24H28N2/c1-23(2,3)15-7-13-9-20(26)18-12-16(24(4,5)6)8-14-10-19(25)17(11-15)21(13)22(14)18/h7-12H,25-26H2,1-6H3
InChIKeyLDBUWKNZNAMUMR-UHFFFAOYSA-N
MW344.50 g/mol
LogP6.34
Rot. Bonds

About 2,7-ditert-butylpyrene-4,9-diamine

2,7-ditert-butylpyrene-4,9-diamine (PubChem CID 170699575) has the molecular formula C24H28N2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2,7-ditert-butylpyrene-4,9-diamine.

Molecular Properties

Compound Name2,7-ditert-butylpyrene-4,9-diamine
PubChem CID170699575
Molecular FormulaC24H28N2
Molecular Weight344.50 g/mol
Exact Mass344.23
IUPAC Name2,7-ditert-butylpyrene-4,9-diamine
SMILESCC(C)(C)c1cc2cc(N)c3cc(C(C)(C)C)cc4cc(N)c(c1)c2c43
InChIInChI=1S/C24H28N2/c1-23(2,3)15-7-13-9-20(26)18-12-16(24(4,5)6)8-14-10-19(25)17(11-15)21(13)22(14)18/h7-12H,25-26H2,1-6H3
InChIKeyLDBUWKNZNAMUMR-UHFFFAOYSA-N
XLogP6.34
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butylpyrene-4,9-diamine?
The IUPAC name of 2,7-ditert-butylpyrene-4,9-diamine (CID 170699575) is 2,7-ditert-butylpyrene-4,9-diamine.
What is the SMILES notation for 2,7-ditert-butylpyrene-4,9-diamine?
The canonical SMILES for 2,7-ditert-butylpyrene-4,9-diamine is CC(C)(C)c1cc2cc(N)c3cc(C(C)(C)C)cc4cc(N)c(c1)c2c43.
What is the InChIKey of 2,7-ditert-butylpyrene-4,9-diamine?
The InChIKey is LDBUWKNZNAMUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2/c1-23(2,3)15-7-13-9-20(26)18-12-16(24(4,5)6)8-14-10-19(25)17(11-15)21(13)22(14)18/h7-12H,25-26H2,1-6H3.
What are the key properties of 2,7-ditert-butylpyrene-4,9-diamine?
2,7-ditert-butylpyrene-4,9-diamine has a molecular weight of 344.50 g/mol, XLogP of 6.34, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butylpyrene-4,9-diamine is sourced from PubChem (CID 170699575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).