1-ethynyl-3-(2,3,4,5-tetraphenylphenyl)azulene

C42H28 — CID 12022935

IUPAC1-ethynyl-3-(2,3,4,5-tetraphenylphenyl)azulene
SMILESC#Cc1cc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)c2cccccc1-2
InChIInChI=1S/C42H28/c1-2-30-28-38(36-27-17-7-16-26-35(30)36)39-29-37(31-18-8-3-9-19-31)40(32-20-10-4-11-21-32)42(34-24-14-6-15-25-34)41(39)33-22-12-5-13-23-33/h1,3-29H
InChIKeyVSZMDOCJUBRDFI-UHFFFAOYSA-N
MW532.69 g/mol
LogP11.11
Rot. Bonds5

About 1-ethynyl-3-(2,3,4,5-tetraphenylphenyl)azulene

1-ethynyl-3-(2,3,4,5-tetraphenylphenyl)azulene (PubChem CID 12022935) has the molecular formula C42H28 and a molecular weight of 532.69 g/mol. Its IUPAC name is 1-ethynyl-3-(2,3,4,5-tetraphenylphenyl)azulene.

Molecular Properties

Compound Name1-ethynyl-3-(2,3,4,5-tetraphenylphenyl)azulene
PubChem CID12022935
Molecular FormulaC42H28
Molecular Weight532.69 g/mol
Exact Mass532.22
IUPAC Name1-ethynyl-3-(2,3,4,5-tetraphenylphenyl)azulene
SMILESC#Cc1cc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)c2cccccc1-2
InChIInChI=1S/C42H28/c1-2-30-28-38(36-27-17-7-16-26-35(30)36)39-29-37(31-18-8-3-9-19-31)40(32-20-10-4-11-21-32)42(34-24-14-6-15-25-34)41(39)33-22-12-5-13-23-33/h1,3-29H
InChIKeyVSZMDOCJUBRDFI-UHFFFAOYSA-N
XLogP11.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 511.11
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

1,4-diethynyl-2,5-diphenylbenzene
CID 11644823
methane;1,2,3,4,5-pentakis-phenylbenzene;1,2,4,5-tetraphenylbenzene
CID 161142859
2,3,6,7-tetraphenyltetraphenylene
CID 134982386
4,6-diphenyl-2-[2-[2-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine
CID 122647992
1-ethynyl-5-phenylnaphthalene
CID 162499401
4-[3-[3-(4-hydroxyphenyl)-2,4,5-triphenylphenyl]-2,5,6-triphenylphenyl]phenol
CID 135173030
2-ethynyl-1,4-diphenylbenzene
CID 173113752
3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]fluoranthene
CID 162426849
2-(2-hydroxyphenyl)-3,4,5-triphenylphenol
CID 175029537
1,1-diphenyl-N-[2-(2,3,4,5-tetraphenylphenyl)phenyl]methanimine
CID 86227869
2,3,4,5-tetraphenyl-N-(2,3,4,5-tetraphenylphenyl)-N-[2-(2,3,4,5-tetraphenylphenyl)phenyl]aniline
CID 175590925
6-tert-butyl-1-(2,3,4,5-tetraphenylphenyl)azulene
CID 12023823

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-(2,3,4,5-tetraphenylphenyl)azulene?
The IUPAC name of 1-ethynyl-3-(2,3,4,5-tetraphenylphenyl)azulene (CID 12022935) is 1-ethynyl-3-(2,3,4,5-tetraphenylphenyl)azulene.
What is the SMILES notation for 1-ethynyl-3-(2,3,4,5-tetraphenylphenyl)azulene?
The canonical SMILES for 1-ethynyl-3-(2,3,4,5-tetraphenylphenyl)azulene is C#Cc1cc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)c2cccccc1-2.
What is the InChIKey of 1-ethynyl-3-(2,3,4,5-tetraphenylphenyl)azulene?
The InChIKey is VSZMDOCJUBRDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28/c1-2-30-28-38(36-27-17-7-16-26-35(30)36)39-29-37(31-18-8-3-9-19-31)40(32-20-10-4-11-21-32)42(34-24-14-6-15-25-34)41(39)33-22-12-5-13-23-33/h1,3-29H.
What are the key properties of 1-ethynyl-3-(2,3,4,5-tetraphenylphenyl)azulene?
1-ethynyl-3-(2,3,4,5-tetraphenylphenyl)azulene has a molecular weight of 532.69 g/mol, XLogP of 11.11, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-(2,3,4,5-tetraphenylphenyl)azulene is sourced from PubChem (CID 12022935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).