1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene

C48H26 — CID 134958279

IUPAC1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene
SMILESC#Cc1c(-c2ccc3ccccc3c2C#CC#Cc2c(-c3ccc4ccccc4c3C#C)ccc3ccccc23)ccc2ccccc12
InChIInChI=1S/C48H26/c1-3-37-39-19-9-5-15-33(39)25-29-45(37)47-31-27-35-17-7-11-21-41(35)43(47)23-13-14-24-44-42-22-12-8-18-36(42)28-32-48(44)46-30-26-34-16-6-10-20-40(34)38(46)4-2/h1-2,5-12,15-22,25-32H
InChIKeyJJZOQWDSZKNHOP-UHFFFAOYSA-N
MW602.74 g/mol
LogP11.00
Rot. Bonds2

About 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene

1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene (PubChem CID 134958279) has the molecular formula C48H26 and a molecular weight of 602.74 g/mol. Its IUPAC name is 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene.

Molecular Properties

Compound Name1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene
PubChem CID134958279
Molecular FormulaC48H26
Molecular Weight602.74 g/mol
Exact Mass602.20
IUPAC Name1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene
SMILESC#Cc1c(-c2ccc3ccccc3c2C#CC#Cc2c(-c3ccc4ccccc4c3C#C)ccc3ccccc23)ccc2ccccc12
InChIInChI=1S/C48H26/c1-3-37-39-19-9-5-15-33(39)25-29-45(37)47-31-27-35-17-7-11-21-41(35)43(47)23-13-14-24-44-42-22-12-8-18-36(42)28-32-48(44)46-30-26-34-16-6-10-20-40(34)38(46)4-2/h1-2,5-12,15-22,25-32H
InChIKeyJJZOQWDSZKNHOP-UHFFFAOYSA-N
XLogP11.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 511.00
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-(2-ethynylphenyl)-1-[2-[2-(2-ethynylphenyl)phenyl]ethynyl]naphthalene
CID 102492748
benzene;9-ethynylanthracene
CID 161110556
2-[3,5-bis[1-(2-phenylethynyl)naphthalen-2-yl]phenyl]-1-(2-phenylethynyl)naphthalene
CID 122229188
2-ethoxy-1-ethynylnaphthalene
CID 53434223
1,2,3-triethynylnaphthalene
CID 139963288
2-methyl-1-[2-(2-methylnaphthalen-1-yl)ethynyl]naphthalene
CID 15355669
1-ethynyl-2-(2-methylbutyl)naphthalene
CID 91133495
nonacyclo[30.8.0.02,11.03,8.012,21.015,20.022,31.023,28.035,40]tetraconta-1(32),2(11),3,5,7,9,12(21),13,15,17,19,22(31),23,25,27,29,33,35,37,39-icosaene
CID 15525083
(2S,3S)-2-(1-ethynylnaphthalen-2-yl)-3-pentyloxirane
CID 11380061
1-(3-hydroxyprop-1-ynyl)naphthalen-2-ol
CID 169485554
1,4-bis[2,3-diethynyl-4-(2-ethynylphenyl)phenyl]-2,3-diethynylbenzene
CID 140707297
phenanthrene;phosphane
CID 161431298

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene?
The IUPAC name of 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene (CID 134958279) is 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene.
What is the SMILES notation for 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene?
The canonical SMILES for 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene is C#Cc1c(-c2ccc3ccccc3c2C#CC#Cc2c(-c3ccc4ccccc4c3C#C)ccc3ccccc23)ccc2ccccc12.
What is the InChIKey of 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene?
The InChIKey is JJZOQWDSZKNHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26/c1-3-37-39-19-9-5-15-33(39)25-29-45(37)47-31-27-35-17-7-11-21-41(35)43(47)23-13-14-24-44-42-22-12-8-18-36(42)28-32-48(44)46-30-26-34-16-6-10-20-40(34)38(46)4-2/h1-2,5-12,15-22,25-32H.
What are the key properties of 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene?
1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene has a molecular weight of 602.74 g/mol, XLogP of 11.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene is sourced from PubChem (CID 134958279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).