8-tert-butyl-22-phenyl-8λ5-phospha-22-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 8-oxide

C30H26BOP — CID 156664583

IUPAC8-tert-butyl-22-phenyl-8λ5-phospha-22-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 8-oxide
SMILESCC(C)(C)P1(=O)c2ccccc2C2=C(c3ccccc3B2c2ccccc2)c2ccccc21
InChIInChI=1S/C30H26BOP/c1-30(2,3)33(32)26-19-11-8-16-23(26)28-22-15-7-10-18-25(22)31(21-13-5-4-6-14-21)29(28)24-17-9-12-20-27(24)33/h4-20H,1-3H3
InChIKeyKOAIHWLUIMPDHM-UHFFFAOYSA-N
MW444.32 g/mol
LogP5.23
Rot. Bonds1

About 8-tert-butyl-22-phenyl-8λ5-phospha-22-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 8-oxide

8-tert-butyl-22-phenyl-8λ5-phospha-22-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 8-oxide (PubChem CID 156664583) has the molecular formula C30H26BOP and a molecular weight of 444.32 g/mol. Its IUPAC name is 8-tert-butyl-22-phenyl-8λ5-phospha-22-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 8-oxide.

Molecular Properties

Compound Name8-tert-butyl-22-phenyl-8λ5-phospha-22-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 8-oxide
PubChem CID156664583
Molecular FormulaC30H26BOP
Molecular Weight444.32 g/mol
Exact Mass444.18
IUPAC Name8-tert-butyl-22-phenyl-8λ5-phospha-22-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 8-oxide
SMILESCC(C)(C)P1(=O)c2ccccc2C2=C(c3ccccc3B2c2ccccc2)c2ccccc21
InChIInChI=1S/C30H26BOP/c1-30(2,3)33(32)26-19-11-8-16-23(26)28-22-15-7-10-18-25(22)31(21-13-5-4-6-14-21)29(28)24-17-9-12-20-27(24)33/h4-20H,1-3H3
InChIKeyKOAIHWLUIMPDHM-UHFFFAOYSA-N
XLogP5.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.32
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 8-tert-butyl-22-phenyl-8λ5-phospha-22-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 8-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-22-phenyl-8λ5-phospha-22-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 8-oxide?
The IUPAC name of 8-tert-butyl-22-phenyl-8λ5-phospha-22-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 8-oxide (CID 156664583) is 8-tert-butyl-22-phenyl-8λ5-phospha-22-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 8-oxide.
What is the SMILES notation for 8-tert-butyl-22-phenyl-8λ5-phospha-22-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 8-oxide?
The canonical SMILES for 8-tert-butyl-22-phenyl-8λ5-phospha-22-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 8-oxide is CC(C)(C)P1(=O)c2ccccc2C2=C(c3ccccc3B2c2ccccc2)c2ccccc21.
What is the InChIKey of 8-tert-butyl-22-phenyl-8λ5-phospha-22-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 8-oxide?
The InChIKey is KOAIHWLUIMPDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BOP/c1-30(2,3)33(32)26-19-11-8-16-23(26)28-22-15-7-10-18-25(22)31(21-13-5-4-6-14-21)29(28)24-17-9-12-20-27(24)33/h4-20H,1-3H3.
What are the key properties of 8-tert-butyl-22-phenyl-8λ5-phospha-22-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 8-oxide?
8-tert-butyl-22-phenyl-8λ5-phospha-22-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 8-oxide has a molecular weight of 444.32 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-22-phenyl-8λ5-phospha-22-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 8-oxide is sourced from PubChem (CID 156664583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).