1,4-bis[2,3-diethynyl-4-(2-ethynylphenyl)phenyl]-2,3-diethynylbenzene

C46H22 — CID 140707297

IUPAC1,4-bis[2,3-diethynyl-4-(2-ethynylphenyl)phenyl]-2,3-diethynylbenzene
SMILESC#Cc1ccccc1-c1ccc(-c2ccc(-c3ccc(-c4ccccc4C#C)c(C#C)c3C#C)c(C#C)c2C#C)c(C#C)c1C#C
InChIInChI=1S/C46H22/c1-9-31-21-17-19-23-39(31)41-25-27-43(35(13-5)33(41)11-3)45-29-30-46(38(16-8)37(45)15-7)44-28-26-42(34(12-4)36(44)14-6)40-24-20-18-22-32(40)10-2/h1-8,17-30H
InChIKeyIBPARPAEOKVUOP-UHFFFAOYSA-N
MW574.68 g/mol
LogP8.20
Rot. Bonds4

About 1,4-bis[2,3-diethynyl-4-(2-ethynylphenyl)phenyl]-2,3-diethynylbenzene

1,4-bis[2,3-diethynyl-4-(2-ethynylphenyl)phenyl]-2,3-diethynylbenzene (PubChem CID 140707297) has the molecular formula C46H22 and a molecular weight of 574.68 g/mol. Its IUPAC name is 1,4-bis[2,3-diethynyl-4-(2-ethynylphenyl)phenyl]-2,3-diethynylbenzene.

Molecular Properties

Compound Name1,4-bis[2,3-diethynyl-4-(2-ethynylphenyl)phenyl]-2,3-diethynylbenzene
PubChem CID140707297
Molecular FormulaC46H22
Molecular Weight574.68 g/mol
Exact Mass574.17
IUPAC Name1,4-bis[2,3-diethynyl-4-(2-ethynylphenyl)phenyl]-2,3-diethynylbenzene
SMILESC#Cc1ccccc1-c1ccc(-c2ccc(-c3ccc(-c4ccccc4C#C)c(C#C)c3C#C)c(C#C)c2C#C)c(C#C)c1C#C
InChIInChI=1S/C46H22/c1-9-31-21-17-19-23-39(31)41-25-27-43(35(13-5)33(41)11-3)45-29-30-46(38(16-8)37(45)15-7)44-28-26-42(34(12-4)36(44)14-6)40-24-20-18-22-32(40)10-2/h1-8,17-30H
InChIKeyIBPARPAEOKVUOP-UHFFFAOYSA-N
XLogP8.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 58.20
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
1-ethynyl-2-(2-nitrophenyl)benzene
CID 163365912
2,3-diethynylbenzenethiol
CID 87439186
1,2-bis(2-ethynylphenyl)-9H-fluorene
CID 139911372
3-(2-ethynylphenyl)-4-methylpyridine
CID 88961447
4-(2-ethynylphenyl)benzonitrile
CID 176507905
2-ethynyl-5-(2-ethynylphenyl)aniline
CID 86597915
1-ethyl-4-(2-ethynylphenyl)benzene
CID 142217203
5-(2-ethynylphenyl)isoquinoline
CID 172649261
2-(2-ethynylphenyl)-9,9-dimethylfluorene
CID 153288294
2-ethynyl-3-(2-methoxyphenyl)benzonitrile
CID 87527012
1-ethynyl-5-phenylnaphthalene
CID 162499401

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2,3-diethynyl-4-(2-ethynylphenyl)phenyl]-2,3-diethynylbenzene?
The IUPAC name of 1,4-bis[2,3-diethynyl-4-(2-ethynylphenyl)phenyl]-2,3-diethynylbenzene (CID 140707297) is 1,4-bis[2,3-diethynyl-4-(2-ethynylphenyl)phenyl]-2,3-diethynylbenzene.
What is the SMILES notation for 1,4-bis[2,3-diethynyl-4-(2-ethynylphenyl)phenyl]-2,3-diethynylbenzene?
The canonical SMILES for 1,4-bis[2,3-diethynyl-4-(2-ethynylphenyl)phenyl]-2,3-diethynylbenzene is C#Cc1ccccc1-c1ccc(-c2ccc(-c3ccc(-c4ccccc4C#C)c(C#C)c3C#C)c(C#C)c2C#C)c(C#C)c1C#C.
What is the InChIKey of 1,4-bis[2,3-diethynyl-4-(2-ethynylphenyl)phenyl]-2,3-diethynylbenzene?
The InChIKey is IBPARPAEOKVUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H22/c1-9-31-21-17-19-23-39(31)41-25-27-43(35(13-5)33(41)11-3)45-29-30-46(38(16-8)37(45)15-7)44-28-26-42(34(12-4)36(44)14-6)40-24-20-18-22-32(40)10-2/h1-8,17-30H.
What are the key properties of 1,4-bis[2,3-diethynyl-4-(2-ethynylphenyl)phenyl]-2,3-diethynylbenzene?
1,4-bis[2,3-diethynyl-4-(2-ethynylphenyl)phenyl]-2,3-diethynylbenzene has a molecular weight of 574.68 g/mol, XLogP of 8.20, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2,3-diethynyl-4-(2-ethynylphenyl)phenyl]-2,3-diethynylbenzene is sourced from PubChem (CID 140707297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).