1-bromo-3,7-ditert-butylnaphthalene

C18H23Br — CID 13140367

IUPAC1-bromo-3,7-ditert-butylnaphthalene
SMILESCC(C)(C)c1cc(Br)c2cc(C(C)(C)C)ccc2c1
InChIInChI=1S/C18H23Br/c1-17(2,3)13-8-7-12-9-14(18(4,5)6)11-16(19)15(12)10-13/h7-11H,1-6H3
InChIKeyNANSFSIRYJQRSA-UHFFFAOYSA-N
MW319.29 g/mol
LogP6.20
Rot. Bonds

About 1-bromo-3,7-ditert-butylnaphthalene

1-bromo-3,7-ditert-butylnaphthalene (PubChem CID 13140367) has the molecular formula C18H23Br and a molecular weight of 319.29 g/mol. Its IUPAC name is 1-bromo-3,7-ditert-butylnaphthalene.

Molecular Properties

Compound Name1-bromo-3,7-ditert-butylnaphthalene
PubChem CID13140367
Molecular FormulaC18H23Br
Molecular Weight319.29 g/mol
Exact Mass318.10
IUPAC Name1-bromo-3,7-ditert-butylnaphthalene
SMILESCC(C)(C)c1cc(Br)c2cc(C(C)(C)C)ccc2c1
InChIInChI=1S/C18H23Br/c1-17(2,3)13-8-7-12-9-14(18(4,5)6)11-16(19)15(12)10-13/h7-11H,1-6H3
InChIKeyNANSFSIRYJQRSA-UHFFFAOYSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.29
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,7-ditert-butylnaphthalene?
The IUPAC name of 1-bromo-3,7-ditert-butylnaphthalene (CID 13140367) is 1-bromo-3,7-ditert-butylnaphthalene.
What is the SMILES notation for 1-bromo-3,7-ditert-butylnaphthalene?
The canonical SMILES for 1-bromo-3,7-ditert-butylnaphthalene is CC(C)(C)c1cc(Br)c2cc(C(C)(C)C)ccc2c1.
What is the InChIKey of 1-bromo-3,7-ditert-butylnaphthalene?
The InChIKey is NANSFSIRYJQRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Br/c1-17(2,3)13-8-7-12-9-14(18(4,5)6)11-16(19)15(12)10-13/h7-11H,1-6H3.
What are the key properties of 1-bromo-3,7-ditert-butylnaphthalene?
1-bromo-3,7-ditert-butylnaphthalene has a molecular weight of 319.29 g/mol, XLogP of 6.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,7-ditert-butylnaphthalene is sourced from PubChem (CID 13140367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).