3,7-ditert-butyl-10-penta-1,4-diyn-3-ylidene-5-(2,4,6-trimethylphenyl)benzo[b][1]benzoborinine

C35H37B — CID 122367441

IUPAC3,7-ditert-butyl-10-penta-1,4-diyn-3-ylidene-5-(2,4,6-trimethylphenyl)benzo[b][1]benzoborinine
SMILESC#CC(C#C)=C1c2ccc(C(C)(C)C)cc2B(c2c(C)cc(C)cc2C)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C35H37B/c1-12-25(13-2)32-28-16-14-26(34(6,7)8)20-30(28)36(33-23(4)18-22(3)19-24(33)5)31-21-27(35(9,10)11)15-17-29(31)32/h1-2,14-21H,3-11H3
InChIKeyYNKWNRGNTLMTFF-UHFFFAOYSA-N
MW468.49 g/mol
LogP6.10
Rot. Bonds1

About 3,7-ditert-butyl-10-penta-1,4-diyn-3-ylidene-5-(2,4,6-trimethylphenyl)benzo[b][1]benzoborinine

3,7-ditert-butyl-10-penta-1,4-diyn-3-ylidene-5-(2,4,6-trimethylphenyl)benzo[b][1]benzoborinine (PubChem CID 122367441) has the molecular formula C35H37B and a molecular weight of 468.49 g/mol. Its IUPAC name is 3,7-ditert-butyl-10-penta-1,4-diyn-3-ylidene-5-(2,4,6-trimethylphenyl)benzo[b][1]benzoborinine.

Molecular Properties

Compound Name3,7-ditert-butyl-10-penta-1,4-diyn-3-ylidene-5-(2,4,6-trimethylphenyl)benzo[b][1]benzoborinine
PubChem CID122367441
Molecular FormulaC35H37B
Molecular Weight468.49 g/mol
Exact Mass468.30
IUPAC Name3,7-ditert-butyl-10-penta-1,4-diyn-3-ylidene-5-(2,4,6-trimethylphenyl)benzo[b][1]benzoborinine
SMILESC#CC(C#C)=C1c2ccc(C(C)(C)C)cc2B(c2c(C)cc(C)cc2C)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C35H37B/c1-12-25(13-2)32-28-16-14-26(34(6,7)8)20-30(28)36(33-23(4)18-22(3)19-24(33)5)31-21-27(35(9,10)11)15-17-29(31)32/h1-2,14-21H,3-11H3
InChIKeyYNKWNRGNTLMTFF-UHFFFAOYSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-ditert-butyl-10-penta-1,4-diyn-3-ylidene-5-(2,4,6-trimethylphenyl)benzo[b][1]benzoborinine?
The IUPAC name of 3,7-ditert-butyl-10-penta-1,4-diyn-3-ylidene-5-(2,4,6-trimethylphenyl)benzo[b][1]benzoborinine (CID 122367441) is 3,7-ditert-butyl-10-penta-1,4-diyn-3-ylidene-5-(2,4,6-trimethylphenyl)benzo[b][1]benzoborinine.
What is the SMILES notation for 3,7-ditert-butyl-10-penta-1,4-diyn-3-ylidene-5-(2,4,6-trimethylphenyl)benzo[b][1]benzoborinine?
The canonical SMILES for 3,7-ditert-butyl-10-penta-1,4-diyn-3-ylidene-5-(2,4,6-trimethylphenyl)benzo[b][1]benzoborinine is C#CC(C#C)=C1c2ccc(C(C)(C)C)cc2B(c2c(C)cc(C)cc2C)c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 3,7-ditert-butyl-10-penta-1,4-diyn-3-ylidene-5-(2,4,6-trimethylphenyl)benzo[b][1]benzoborinine?
The InChIKey is YNKWNRGNTLMTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37B/c1-12-25(13-2)32-28-16-14-26(34(6,7)8)20-30(28)36(33-23(4)18-22(3)19-24(33)5)31-21-27(35(9,10)11)15-17-29(31)32/h1-2,14-21H,3-11H3.
What are the key properties of 3,7-ditert-butyl-10-penta-1,4-diyn-3-ylidene-5-(2,4,6-trimethylphenyl)benzo[b][1]benzoborinine?
3,7-ditert-butyl-10-penta-1,4-diyn-3-ylidene-5-(2,4,6-trimethylphenyl)benzo[b][1]benzoborinine has a molecular weight of 468.49 g/mol, XLogP of 6.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-ditert-butyl-10-penta-1,4-diyn-3-ylidene-5-(2,4,6-trimethylphenyl)benzo[b][1]benzoborinine is sourced from PubChem (CID 122367441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).