1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene

C36H26 — CID 11113270

IUPAC1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene
SMILESC#Cc1ccccc1C#Cc1ccc(C#Cc2ccccc2C#C)c(C#CCCC)c1C#CCCC
InChIInChI=1S/C36H26/c1-5-9-11-21-35-33(25-23-31-19-15-13-17-29(31)7-3)27-28-34(36(35)22-12-10-6-2)26-24-32-20-16-14-18-30(32)8-4/h3-4,13-20,27-28H,5-6,9-10H2,1-2H3
InChIKeyNVBVFFATHKLAMG-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.75
Rot. Bonds2

About 1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene

1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene (PubChem CID 11113270) has the molecular formula C36H26 and a molecular weight of 458.60 g/mol. Its IUPAC name is 1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene.

Molecular Properties

Compound Name1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene
PubChem CID11113270
Molecular FormulaC36H26
Molecular Weight458.60 g/mol
Exact Mass458.20
IUPAC Name1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene
SMILESC#Cc1ccccc1C#Cc1ccc(C#Cc2ccccc2C#C)c(C#CCCC)c1C#CCCC
InChIInChI=1S/C36H26/c1-5-9-11-21-35-33(25-23-31-19-15-13-17-29(31)7-3)27-28-34(36(35)22-12-10-6-2)26-24-32-20-16-14-18-30(32)8-4/h3-4,13-20,27-28H,5-6,9-10H2,1-2H3
InChIKeyNVBVFFATHKLAMG-UHFFFAOYSA-N
XLogP6.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.75
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

1-ethynyl-2-(4-phenylbut-1-ynyl)benzene
CID 71600475
1-ethynyl-2-(3-phenylprop-1-ynyl)benzene
CID 132546495
5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline
CID 56651169
1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene
CID 12023743
2-pent-1-ynylbenzoic acid
CID 10419975
1,2-bis(oct-1-ynyl)benzene
CID 11087701
4-ethynyl-2-fluoro-1-pent-1-ynylbenzene
CID 139681887
N-[(2-pent-1-ynylphenyl)methyl]aniline
CID 101378600
ethane;3-[2-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 142610234
2-[2-(2-hept-1-ynylphenyl)ethynyl]benzonitrile
CID 11077353
1-[2-(2-ethynylphenyl)ethynyl]-3,5-dimethylbenzene
CID 11138964
2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]thiophen-3-yl]ethynyl]aniline
CID 56650488

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene?
The IUPAC name of 1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene (CID 11113270) is 1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene.
What is the SMILES notation for 1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene?
The canonical SMILES for 1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene is C#Cc1ccccc1C#Cc1ccc(C#Cc2ccccc2C#C)c(C#CCCC)c1C#CCCC.
What is the InChIKey of 1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene?
The InChIKey is NVBVFFATHKLAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26/c1-5-9-11-21-35-33(25-23-31-19-15-13-17-29(31)7-3)27-28-34(36(35)22-12-10-6-2)26-24-32-20-16-14-18-30(32)8-4/h3-4,13-20,27-28H,5-6,9-10H2,1-2H3.
What are the key properties of 1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene?
1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene has a molecular weight of 458.60 g/mol, XLogP of 6.75, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene is sourced from PubChem (CID 11113270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).