1-tert-butyl-4-iodobenzene;tetraphenylboranuide

C34H33BI- — CID 89461890

IUPAC1-tert-butyl-4-iodobenzene;tetraphenylboranuide
SMILESCC(C)(C)c1ccc(I)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C10H13I/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-10(2,3)8-4-6-9(11)7-5-8/h1-20H;4-7H,1-3H3/q-1;
InChIKeyIRUHNESUMQARGY-UHFFFAOYSA-N
MW579.35 g/mol
LogP6.65
Rot. Bonds4

About 1-tert-butyl-4-iodobenzene;tetraphenylboranuide

1-tert-butyl-4-iodobenzene;tetraphenylboranuide (PubChem CID 89461890) has the molecular formula C34H33BI- and a molecular weight of 579.35 g/mol. Its IUPAC name is 1-tert-butyl-4-iodobenzene;tetraphenylboranuide.

Molecular Properties

Compound Name1-tert-butyl-4-iodobenzene;tetraphenylboranuide
PubChem CID89461890
Molecular FormulaC34H33BI-
Molecular Weight579.35 g/mol
Exact Mass579.17
IUPAC Name1-tert-butyl-4-iodobenzene;tetraphenylboranuide
SMILESCC(C)(C)c1ccc(I)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C10H13I/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-10(2,3)8-4-6-9(11)7-5-8/h1-20H;4-7H,1-3H3/q-1;
InChIKeyIRUHNESUMQARGY-UHFFFAOYSA-N
XLogP6.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.35
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-iodobenzene;tetraphenylboranuide?
The IUPAC name of 1-tert-butyl-4-iodobenzene;tetraphenylboranuide (CID 89461890) is 1-tert-butyl-4-iodobenzene;tetraphenylboranuide.
What is the SMILES notation for 1-tert-butyl-4-iodobenzene;tetraphenylboranuide?
The canonical SMILES for 1-tert-butyl-4-iodobenzene;tetraphenylboranuide is CC(C)(C)c1ccc(I)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-tert-butyl-4-iodobenzene;tetraphenylboranuide?
The InChIKey is IRUHNESUMQARGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C10H13I/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-10(2,3)8-4-6-9(11)7-5-8/h1-20H;4-7H,1-3H3/q-1;.
What are the key properties of 1-tert-butyl-4-iodobenzene;tetraphenylboranuide?
1-tert-butyl-4-iodobenzene;tetraphenylboranuide has a molecular weight of 579.35 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-iodobenzene;tetraphenylboranuide is sourced from PubChem (CID 89461890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).