2-[2-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]naphthalene

C30H24 — CID 155766410

IUPAC2-[2-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]naphthalene
SMILESCC(C)(C)c1ccc(C#CC#Cc2ccccc2-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C30H24/c1-30(2,3)28-20-16-23(17-21-28)10-4-5-12-25-13-8-9-15-29(25)27-19-18-24-11-6-7-14-26(24)22-27/h6-9,11,13-22H,1-3H3
InChIKeyKHAXQGNKCNXCMR-UHFFFAOYSA-N
MW384.52 g/mol
LogP7.21
Rot. Bonds1

About 2-[2-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]naphthalene

2-[2-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]naphthalene (PubChem CID 155766410) has the molecular formula C30H24 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-[2-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]naphthalene.

Molecular Properties

Compound Name2-[2-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]naphthalene
PubChem CID155766410
Molecular FormulaC30H24
Molecular Weight384.52 g/mol
Exact Mass384.19
IUPAC Name2-[2-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]naphthalene
SMILESCC(C)(C)c1ccc(C#CC#Cc2ccccc2-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C30H24/c1-30(2,3)28-20-16-23(17-21-28)10-4-5-12-25-13-8-9-15-29(25)27-19-18-24-11-6-7-14-26(24)22-27/h6-9,11,13-22H,1-3H3
InChIKeyKHAXQGNKCNXCMR-UHFFFAOYSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 57.21
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

4-tert-butyl-2-naphthalen-2-ylphenol
CID 118868504
2-tert-butylnaphthalene;1-tert-butyl-4-phenylbenzene
CID 159502457
9-(4-tert-butylphenyl)-10-(2-naphthalen-2-ylethynyl)anthracene
CID 58730027
1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene
CID 44520678
1-(4-tert-butylphenyl)-4-[4-[4-[6-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]naphthalen-1-yl]naphthalene
CID 59169238
9-[4-[2-(2-phenylphenyl)ethynyl]phenyl]phenanthrene
CID 59629281
2-[2-(4-tert-butylphenyl)phenyl]-9,10-bis(3-naphthalen-2-ylphenyl)anthracene
CID 23154901
N-(4-tert-butylphenyl)-2,3-dinaphthalen-2-yl-N-phenylaniline
CID 177097061
1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene
CID 155614887
2-[2-(2-naphthalen-2-ylphenyl)sulfanylphenyl]naphthalene
CID 67159688
1-(4-tert-butylphenyl)phenanthrene
CID 160779403
azane;2-(2,3-dimethylphenyl)naphthalene
CID 175360237

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]naphthalene?
The IUPAC name of 2-[2-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]naphthalene (CID 155766410) is 2-[2-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]naphthalene.
What is the SMILES notation for 2-[2-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]naphthalene?
The canonical SMILES for 2-[2-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]naphthalene is CC(C)(C)c1ccc(C#CC#Cc2ccccc2-c2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[2-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]naphthalene?
The InChIKey is KHAXQGNKCNXCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24/c1-30(2,3)28-20-16-23(17-21-28)10-4-5-12-25-13-8-9-15-29(25)27-19-18-24-11-6-7-14-26(24)22-27/h6-9,11,13-22H,1-3H3.
What are the key properties of 2-[2-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]naphthalene?
2-[2-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]naphthalene has a molecular weight of 384.52 g/mol, XLogP of 7.21, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]naphthalene is sourced from PubChem (CID 155766410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).