2-tert-butyl-1,4-bis(2-phenylethynyl)naphthalene

C30H24 — CID 169050020

IUPAC2-tert-butyl-1,4-bis(2-phenylethynyl)naphthalene
SMILESCC(C)(C)c1cc(C#Cc2ccccc2)c2ccccc2c1C#Cc1ccccc1
InChIInChI=1S/C30H24/c1-30(2,3)29-22-25(20-18-23-12-6-4-7-13-23)26-16-10-11-17-27(26)28(29)21-19-24-14-8-5-9-15-24/h4-17,22H,1-3H3
InChIKeyYRTIRPYLCZTQLI-UHFFFAOYSA-N
MW384.52 g/mol
LogP6.94
Rot. Bonds

About 2-tert-butyl-1,4-bis(2-phenylethynyl)naphthalene

2-tert-butyl-1,4-bis(2-phenylethynyl)naphthalene (PubChem CID 169050020) has the molecular formula C30H24 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-tert-butyl-1,4-bis(2-phenylethynyl)naphthalene.

Molecular Properties

Compound Name2-tert-butyl-1,4-bis(2-phenylethynyl)naphthalene
PubChem CID169050020
Molecular FormulaC30H24
Molecular Weight384.52 g/mol
Exact Mass384.19
IUPAC Name2-tert-butyl-1,4-bis(2-phenylethynyl)naphthalene
SMILESCC(C)(C)c1cc(C#Cc2ccccc2)c2ccccc2c1C#Cc1ccccc1
InChIInChI=1S/C30H24/c1-30(2,3)29-22-25(20-18-23-12-6-4-7-13-23)26-16-10-11-17-27(26)28(29)21-19-24-14-8-5-9-15-24/h4-17,22H,1-3H3
InChIKeyYRTIRPYLCZTQLI-UHFFFAOYSA-N
XLogP6.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-1,4-bis(2-phenylethynyl)naphthalene
CID 59188694
3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 71519456
9-(2-phenylethynyl)phenanthrene
CID 71412367
2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene
CID 169050462
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene
CID 21461448
1-(2-phenylethynyl)-5-[5-(2-phenylethynyl)naphthalen-1-yl]naphthalene
CID 139963297
1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene
CID 123720306
1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
CID 71421350
CID 173002480
CID 173002480
2-[2-(2-phenylethynyl)phenyl]propan-2-ol
CID 168864374
1-tert-butyl-3-ethenyl-4-methyl-5-(2-phenylethynyl)-2-propan-2-yloxybenzene
CID 173182575

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,4-bis(2-phenylethynyl)naphthalene?
The IUPAC name of 2-tert-butyl-1,4-bis(2-phenylethynyl)naphthalene (CID 169050020) is 2-tert-butyl-1,4-bis(2-phenylethynyl)naphthalene.
What is the SMILES notation for 2-tert-butyl-1,4-bis(2-phenylethynyl)naphthalene?
The canonical SMILES for 2-tert-butyl-1,4-bis(2-phenylethynyl)naphthalene is CC(C)(C)c1cc(C#Cc2ccccc2)c2ccccc2c1C#Cc1ccccc1.
What is the InChIKey of 2-tert-butyl-1,4-bis(2-phenylethynyl)naphthalene?
The InChIKey is YRTIRPYLCZTQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24/c1-30(2,3)29-22-25(20-18-23-12-6-4-7-13-23)26-16-10-11-17-27(26)28(29)21-19-24-14-8-5-9-15-24/h4-17,22H,1-3H3.
What are the key properties of 2-tert-butyl-1,4-bis(2-phenylethynyl)naphthalene?
2-tert-butyl-1,4-bis(2-phenylethynyl)naphthalene has a molecular weight of 384.52 g/mol, XLogP of 6.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,4-bis(2-phenylethynyl)naphthalene is sourced from PubChem (CID 169050020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).