2-tetracen-5-ylethynyl-bis(2,4,6-trimethylphenyl)borane

C38H33B — CID 156689023

IUPAC2-tetracen-5-ylethynyl-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(C#Cc2c3ccccc3cc3cc4ccccc4cc23)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C38H33B/c1-24-17-26(3)37(27(4)18-24)39(38-28(5)19-25(2)20-29(38)6)16-15-35-34-14-10-9-13-32(34)22-33-21-30-11-7-8-12-31(30)23-36(33)35/h7-14,17-23H,1-6H3
InChIKeyXBZHBZALFLULFY-UHFFFAOYSA-N
MW500.49 g/mol
LogP8.20
Rot. Bonds2

About 2-tetracen-5-ylethynyl-bis(2,4,6-trimethylphenyl)borane

2-tetracen-5-ylethynyl-bis(2,4,6-trimethylphenyl)borane (PubChem CID 156689023) has the molecular formula C38H33B and a molecular weight of 500.49 g/mol. Its IUPAC name is 2-tetracen-5-ylethynyl-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name2-tetracen-5-ylethynyl-bis(2,4,6-trimethylphenyl)borane
PubChem CID156689023
Molecular FormulaC38H33B
Molecular Weight500.49 g/mol
Exact Mass500.27
IUPAC Name2-tetracen-5-ylethynyl-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(C#Cc2c3ccccc3cc3cc4ccccc4cc23)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C38H33B/c1-24-17-26(3)37(27(4)18-24)39(38-28(5)19-25(2)20-29(38)6)16-15-35-34-14-10-9-13-32(34)22-33-21-30-11-7-8-12-31(30)23-36(33)35/h7-14,17-23H,1-6H3
InChIKeyXBZHBZALFLULFY-UHFFFAOYSA-N
XLogP8.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.49
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethylnaphthalene;ethane
CID 145447624
2-methylanthracene-1-carbonitrile
CID 22743920
[10-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]boranylanthracen-9-yl]-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]borane
CID 102241957
boric acid;4-methylbenzo[a]anthracene
CID 175072566
5,13-dimethylpentacene;ethane
CID 144696296
trimethyl-[2-[1-methyl-13-(2-trimethylsilylethynyl)pentacen-6-yl]ethynyl]silane
CID 59775484
methyl-naphthalen-1-yl-(2,4,6-trimethylphenyl)borane
CID 20689823
2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
CID 141495098
6,13-bis(prop-1-ynyl)pentacene
CID 15530601
1,3,10-trimethylphenanthrene
CID 12996190
2-methyl-1-[2-(2-methylnaphthalen-1-yl)ethynyl]naphthalene
CID 15355669
1,2,3-trimethylanthracene
CID 3034428

Frequently Asked Questions

What is the IUPAC name of 2-tetracen-5-ylethynyl-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of 2-tetracen-5-ylethynyl-bis(2,4,6-trimethylphenyl)borane (CID 156689023) is 2-tetracen-5-ylethynyl-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for 2-tetracen-5-ylethynyl-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for 2-tetracen-5-ylethynyl-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(C#Cc2c3ccccc3cc3cc4ccccc4cc23)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 2-tetracen-5-ylethynyl-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is XBZHBZALFLULFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33B/c1-24-17-26(3)37(27(4)18-24)39(38-28(5)19-25(2)20-29(38)6)16-15-35-34-14-10-9-13-32(34)22-33-21-30-11-7-8-12-31(30)23-36(33)35/h7-14,17-23H,1-6H3.
What are the key properties of 2-tetracen-5-ylethynyl-bis(2,4,6-trimethylphenyl)borane?
2-tetracen-5-ylethynyl-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 500.49 g/mol, XLogP of 8.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetracen-5-ylethynyl-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 156689023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).