2-ethynyl-5,5-diphenyldibenzothiophene

C26H18S — CID 134201766

IUPAC2-ethynyl-5,5-diphenyldibenzothiophene
SMILESC#Cc1ccc2c(c1)-c1ccccc1S2(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H18S/c1-2-20-17-18-26-24(19-20)23-15-9-10-16-25(23)27(26,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h1,3-19H
InChIKeySAPSSYBSVYGBKR-UHFFFAOYSA-N
MW362.50 g/mol
LogP6.99
Rot. Bonds2

About 2-ethynyl-5,5-diphenyldibenzothiophene

2-ethynyl-5,5-diphenyldibenzothiophene (PubChem CID 134201766) has the molecular formula C26H18S and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-ethynyl-5,5-diphenyldibenzothiophene.

Molecular Properties

Compound Name2-ethynyl-5,5-diphenyldibenzothiophene
PubChem CID134201766
Molecular FormulaC26H18S
Molecular Weight362.50 g/mol
Exact Mass362.11
IUPAC Name2-ethynyl-5,5-diphenyldibenzothiophene
SMILESC#Cc1ccc2c(c1)-c1ccccc1S2(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H18S/c1-2-20-17-18-26-24(19-20)23-15-9-10-16-25(23)27(26,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h1,3-19H
InChIKeySAPSSYBSVYGBKR-UHFFFAOYSA-N
XLogP6.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 56.99
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

14,14-diphenyl-14λ4-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 134455264
4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene
CID 173472168
8-ethynylfluoranthene
CID 15808436
3-[9-(5,5-diphenyldibenzothiophen-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 137466559
(1,2-13C2)ethynylbenzene
CID 71309164
4-ethynyl-1-fluoro-2-(2-methylphenyl)benzene
CID 167311969
1-ethynyl-3,5-bis(2-phenylphenyl)benzene
CID 156748515
ethynylbenzene fluoride
CID 139243604
cobalt;ethynylbenzene
CID 174831642
ethynylbenzene;stibane
CID 175292724
N-[4-(5,5-diphenyldibenzothiophen-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 166898690
5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione
CID 160590417

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-5,5-diphenyldibenzothiophene?
The IUPAC name of 2-ethynyl-5,5-diphenyldibenzothiophene (CID 134201766) is 2-ethynyl-5,5-diphenyldibenzothiophene.
What is the SMILES notation for 2-ethynyl-5,5-diphenyldibenzothiophene?
The canonical SMILES for 2-ethynyl-5,5-diphenyldibenzothiophene is C#Cc1ccc2c(c1)-c1ccccc1S2(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-ethynyl-5,5-diphenyldibenzothiophene?
The InChIKey is SAPSSYBSVYGBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18S/c1-2-20-17-18-26-24(19-20)23-15-9-10-16-25(23)27(26,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h1,3-19H.
What are the key properties of 2-ethynyl-5,5-diphenyldibenzothiophene?
2-ethynyl-5,5-diphenyldibenzothiophene has a molecular weight of 362.50 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5,5-diphenyldibenzothiophene is sourced from PubChem (CID 134201766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).