6-bromo-7-(2-phenylethynyl)-1,2,3,4-tetrapropylnaphthalene

C30H35Br — CID 133188580

IUPAC6-bromo-7-(2-phenylethynyl)-1,2,3,4-tetrapropylnaphthalene
SMILESCCCc1c(CCC)c(CCC)c2cc(C#Cc3ccccc3)c(Br)cc2c1CCC
InChIInChI=1S/C30H35Br/c1-5-12-24-25(13-6-2)27(15-8-4)29-21-30(31)23(20-28(29)26(24)14-7-3)19-18-22-16-10-9-11-17-22/h9-11,16-17,20-21H,5-8,12-15H2,1-4H3
InChIKeyLECHDEMZIZOUFC-UHFFFAOYSA-N
MW475.51 g/mol
LogP8.81
Rot. Bonds8

About 6-bromo-7-(2-phenylethynyl)-1,2,3,4-tetrapropylnaphthalene

6-bromo-7-(2-phenylethynyl)-1,2,3,4-tetrapropylnaphthalene (PubChem CID 133188580) has the molecular formula C30H35Br and a molecular weight of 475.51 g/mol. Its IUPAC name is 6-bromo-7-(2-phenylethynyl)-1,2,3,4-tetrapropylnaphthalene.

Molecular Properties

Compound Name6-bromo-7-(2-phenylethynyl)-1,2,3,4-tetrapropylnaphthalene
PubChem CID133188580
Molecular FormulaC30H35Br
Molecular Weight475.51 g/mol
Exact Mass474.19
IUPAC Name6-bromo-7-(2-phenylethynyl)-1,2,3,4-tetrapropylnaphthalene
SMILESCCCc1c(CCC)c(CCC)c2cc(C#Cc3ccccc3)c(Br)cc2c1CCC
InChIInChI=1S/C30H35Br/c1-5-12-24-25(13-6-2)27(15-8-4)29-21-30(31)23(20-28(29)26(24)14-7-3)19-18-22-16-10-9-11-17-22/h9-11,16-17,20-21H,5-8,12-15H2,1-4H3
InChIKeyLECHDEMZIZOUFC-UHFFFAOYSA-N
XLogP8.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(2-phenylethynyl)-1,2,3,4-tetrapropylnaphthalene?
The IUPAC name of 6-bromo-7-(2-phenylethynyl)-1,2,3,4-tetrapropylnaphthalene (CID 133188580) is 6-bromo-7-(2-phenylethynyl)-1,2,3,4-tetrapropylnaphthalene.
What is the SMILES notation for 6-bromo-7-(2-phenylethynyl)-1,2,3,4-tetrapropylnaphthalene?
The canonical SMILES for 6-bromo-7-(2-phenylethynyl)-1,2,3,4-tetrapropylnaphthalene is CCCc1c(CCC)c(CCC)c2cc(C#Cc3ccccc3)c(Br)cc2c1CCC.
What is the InChIKey of 6-bromo-7-(2-phenylethynyl)-1,2,3,4-tetrapropylnaphthalene?
The InChIKey is LECHDEMZIZOUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Br/c1-5-12-24-25(13-6-2)27(15-8-4)29-21-30(31)23(20-28(29)26(24)14-7-3)19-18-22-16-10-9-11-17-22/h9-11,16-17,20-21H,5-8,12-15H2,1-4H3.
What are the key properties of 6-bromo-7-(2-phenylethynyl)-1,2,3,4-tetrapropylnaphthalene?
6-bromo-7-(2-phenylethynyl)-1,2,3,4-tetrapropylnaphthalene has a molecular weight of 475.51 g/mol, XLogP of 8.81, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(2-phenylethynyl)-1,2,3,4-tetrapropylnaphthalene is sourced from PubChem (CID 133188580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).