1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene

C30H23Br — CID 87390184

IUPAC1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene
SMILESCC(C)(C)c1cc2ccc3ccc(-c4ccc(Br)c5ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C30H23Br/c1-30(2,3)21-16-19-9-8-18-10-12-24(26-13-11-20(17-21)28(19)29(18)26)23-14-15-27(31)25-7-5-4-6-22(23)25/h4-17H,1-3H3
InChIKeyULDHFYUSYLUZKI-UHFFFAOYSA-N
MW463.42 g/mol
LogP9.46
Rot. Bonds1

About 1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene

1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene (PubChem CID 87390184) has the molecular formula C30H23Br and a molecular weight of 463.42 g/mol. Its IUPAC name is 1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene.

Molecular Properties

Compound Name1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene
PubChem CID87390184
Molecular FormulaC30H23Br
Molecular Weight463.42 g/mol
Exact Mass462.10
IUPAC Name1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene
SMILESCC(C)(C)c1cc2ccc3ccc(-c4ccc(Br)c5ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C30H23Br/c1-30(2,3)21-16-19-9-8-18-10-12-24(26-13-11-20(17-21)28(19)29(18)26)23-14-15-27(31)25-7-5-4-6-22(23)25/h4-17H,1-3H3
InChIKeyULDHFYUSYLUZKI-UHFFFAOYSA-N
XLogP9.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.42
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene?
The IUPAC name of 1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene (CID 87390184) is 1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene.
What is the SMILES notation for 1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene?
The canonical SMILES for 1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene is CC(C)(C)c1cc2ccc3ccc(-c4ccc(Br)c5ccccc45)c4ccc(c1)c2c34.
What is the InChIKey of 1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene?
The InChIKey is ULDHFYUSYLUZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Br/c1-30(2,3)21-16-19-9-8-18-10-12-24(26-13-11-20(17-21)28(19)29(18)26)23-14-15-27(31)25-7-5-4-6-22(23)25/h4-17H,1-3H3.
What are the key properties of 1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene?
1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene has a molecular weight of 463.42 g/mol, XLogP of 9.46, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene is sourced from PubChem (CID 87390184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).