5-[2-(4-bromophenyl)ethynyl]-1,1,3,3-tetramethyl-2H-indene

C21H21Br — CID 102028478

IUPAC5-[2-(4-bromophenyl)ethynyl]-1,1,3,3-tetramethyl-2H-indene
SMILESCC1(C)CC(C)(C)c2cc(C#Cc3ccc(Br)cc3)ccc21
InChIInChI=1S/C21H21Br/c1-20(2)14-21(3,4)19-13-16(9-12-18(19)20)6-5-15-7-10-17(22)11-8-15/h7-13H,14H2,1-4H3
InChIKeyHATRTPSWAKWYQH-UHFFFAOYSA-N
MW353.30 g/mol
LogP5.81
Rot. Bonds

About 5-[2-(4-bromophenyl)ethynyl]-1,1,3,3-tetramethyl-2H-indene

5-[2-(4-bromophenyl)ethynyl]-1,1,3,3-tetramethyl-2H-indene (PubChem CID 102028478) has the molecular formula C21H21Br and a molecular weight of 353.30 g/mol. Its IUPAC name is 5-[2-(4-bromophenyl)ethynyl]-1,1,3,3-tetramethyl-2H-indene.

Molecular Properties

Compound Name5-[2-(4-bromophenyl)ethynyl]-1,1,3,3-tetramethyl-2H-indene
PubChem CID102028478
Molecular FormulaC21H21Br
Molecular Weight353.30 g/mol
Exact Mass352.08
IUPAC Name5-[2-(4-bromophenyl)ethynyl]-1,1,3,3-tetramethyl-2H-indene
SMILESCC1(C)CC(C)(C)c2cc(C#Cc3ccc(Br)cc3)ccc21
InChIInChI=1S/C21H21Br/c1-20(2)14-21(3,4)19-13-16(9-12-18(19)20)6-5-15-7-10-17(22)11-8-15/h7-13H,14H2,1-4H3
InChIKeyHATRTPSWAKWYQH-UHFFFAOYSA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.30
LogP ≤ 55.81
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

methane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 158237422
(E)-3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]phenyl]prop-2-enoic acid
CID 19786981
N,N-bis(4-bromophenyl)-4-methyl-3-(1,1,3,3-tetramethyl-2H-inden-5-yl)aniline
CID 142500443
1,1,3,3-tetramethyl-N-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2H-inden-5-amine
CID 154972054
2-[2-(4-bromophenyl)ethynyl]-2-methyloxirane
CID 24806403
5-methyl-2-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine
CID 157252538
1-(4-bromophenyl)-1,3,3-trimethyl-2H-indene
CID 155775564
3-methyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 178096887
1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene
CID 59747509
trimethyl-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]silane
CID 15661127
2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate
CID 159887668
4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyl]benzoic acid
CID 22619432

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromophenyl)ethynyl]-1,1,3,3-tetramethyl-2H-indene?
The IUPAC name of 5-[2-(4-bromophenyl)ethynyl]-1,1,3,3-tetramethyl-2H-indene (CID 102028478) is 5-[2-(4-bromophenyl)ethynyl]-1,1,3,3-tetramethyl-2H-indene.
What is the SMILES notation for 5-[2-(4-bromophenyl)ethynyl]-1,1,3,3-tetramethyl-2H-indene?
The canonical SMILES for 5-[2-(4-bromophenyl)ethynyl]-1,1,3,3-tetramethyl-2H-indene is CC1(C)CC(C)(C)c2cc(C#Cc3ccc(Br)cc3)ccc21.
What is the InChIKey of 5-[2-(4-bromophenyl)ethynyl]-1,1,3,3-tetramethyl-2H-indene?
The InChIKey is HATRTPSWAKWYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br/c1-20(2)14-21(3,4)19-13-16(9-12-18(19)20)6-5-15-7-10-17(22)11-8-15/h7-13H,14H2,1-4H3.
What are the key properties of 5-[2-(4-bromophenyl)ethynyl]-1,1,3,3-tetramethyl-2H-indene?
5-[2-(4-bromophenyl)ethynyl]-1,1,3,3-tetramethyl-2H-indene has a molecular weight of 353.30 g/mol, XLogP of 5.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-bromophenyl)ethynyl]-1,1,3,3-tetramethyl-2H-indene is sourced from PubChem (CID 102028478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).