2,2-dimethyl-1-[2-[2-(2-phenylethynyl)phenyl]ethynyl]-3H-inden-1-ol

C27H22O — CID 11068457

IUPAC2,2-dimethyl-1-[2-[2-(2-phenylethynyl)phenyl]ethynyl]-3H-inden-1-ol
SMILESCC1(C)Cc2ccccc2C1(O)C#Cc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C27H22O/c1-26(2)20-24-14-8-9-15-25(24)27(26,28)19-18-23-13-7-6-12-22(23)17-16-21-10-4-3-5-11-21/h3-15,28H,20H2,1-2H3
InChIKeyJEWQVHYSHMEWFL-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.91
Rot. Bonds

About 2,2-dimethyl-1-[2-[2-(2-phenylethynyl)phenyl]ethynyl]-3H-inden-1-ol

2,2-dimethyl-1-[2-[2-(2-phenylethynyl)phenyl]ethynyl]-3H-inden-1-ol (PubChem CID 11068457) has the molecular formula C27H22O and a molecular weight of 362.47 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-[2-(2-phenylethynyl)phenyl]ethynyl]-3H-inden-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-[2-(2-phenylethynyl)phenyl]ethynyl]-3H-inden-1-ol
PubChem CID11068457
Molecular FormulaC27H22O
Molecular Weight362.47 g/mol
Exact Mass362.17
IUPAC Name2,2-dimethyl-1-[2-[2-(2-phenylethynyl)phenyl]ethynyl]-3H-inden-1-ol
SMILESCC1(C)Cc2ccccc2C1(O)C#Cc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C27H22O/c1-26(2)20-24-14-8-9-15-25(24)27(26,28)19-18-23-13-7-6-12-22(23)17-16-21-10-4-3-5-11-21/h3-15,28H,20H2,1-2H3
InChIKeyJEWQVHYSHMEWFL-UHFFFAOYSA-N
XLogP4.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
trimethyl-[[(7S)-7-(2-phenylethynyl)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]silane
CID 99863917
trimethyl-[[7-(2-phenylethynyl)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]silane
CID 2752689
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1-(1-hydroxy-2,2-dimethyl-3H-inden-1-yl)propan-1-one
CID 12992269
4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol
CID 154706857
(7R)-5-fluoro-7-(2-phenylethynyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
CID 7055773
1,5-dimethyl-4-(2-phenylethynyl)cyclohexa-2,4-dien-1-ol
CID 174521468
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
2-methyl-7-(2-phenylethynyl)-2,3-dihydroinden-1-one
CID 22172958

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-[2-(2-phenylethynyl)phenyl]ethynyl]-3H-inden-1-ol?
The IUPAC name of 2,2-dimethyl-1-[2-[2-(2-phenylethynyl)phenyl]ethynyl]-3H-inden-1-ol (CID 11068457) is 2,2-dimethyl-1-[2-[2-(2-phenylethynyl)phenyl]ethynyl]-3H-inden-1-ol.
What is the SMILES notation for 2,2-dimethyl-1-[2-[2-(2-phenylethynyl)phenyl]ethynyl]-3H-inden-1-ol?
The canonical SMILES for 2,2-dimethyl-1-[2-[2-(2-phenylethynyl)phenyl]ethynyl]-3H-inden-1-ol is CC1(C)Cc2ccccc2C1(O)C#Cc1ccccc1C#Cc1ccccc1.
What is the InChIKey of 2,2-dimethyl-1-[2-[2-(2-phenylethynyl)phenyl]ethynyl]-3H-inden-1-ol?
The InChIKey is JEWQVHYSHMEWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O/c1-26(2)20-24-14-8-9-15-25(24)27(26,28)19-18-23-13-7-6-12-22(23)17-16-21-10-4-3-5-11-21/h3-15,28H,20H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-[2-[2-(2-phenylethynyl)phenyl]ethynyl]-3H-inden-1-ol?
2,2-dimethyl-1-[2-[2-(2-phenylethynyl)phenyl]ethynyl]-3H-inden-1-ol has a molecular weight of 362.47 g/mol, XLogP of 4.91, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-[2-(2-phenylethynyl)phenyl]ethynyl]-3H-inden-1-ol is sourced from PubChem (CID 11068457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).