4,4,5,5-tetramethyl-2-(3-triphenylen-2-ylphenyl)-1,3,2-dioxaborolane

C30H27BO2 — CID 58489416

IUPAC4,4,5,5-tetramethyl-2-(3-triphenylen-2-ylphenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)OC1(C)C
InChIInChI=1S/C30H27BO2/c1-29(2)30(3,4)33-31(32-29)22-11-9-10-20(18-22)21-16-17-27-25-14-6-5-12-23(25)24-13-7-8-15-26(24)28(27)19-21/h5-19H,1-4H3
InChIKeyNZTBACVVLACPNL-UHFFFAOYSA-N
MW430.36 g/mol
LogP7.11
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-(3-triphenylen-2-ylphenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(3-triphenylen-2-ylphenyl)-1,3,2-dioxaborolane (PubChem CID 58489416) has the molecular formula C30H27BO2 and a molecular weight of 430.36 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(3-triphenylen-2-ylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(3-triphenylen-2-ylphenyl)-1,3,2-dioxaborolane
PubChem CID58489416
Molecular FormulaC30H27BO2
Molecular Weight430.36 g/mol
Exact Mass430.21
IUPAC Name4,4,5,5-tetramethyl-2-(3-triphenylen-2-ylphenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)OC1(C)C
InChIInChI=1S/C30H27BO2/c1-29(2)30(3,4)33-31(32-29)22-11-9-10-20(18-22)21-16-17-27-25-14-6-5-12-23(25)24-13-7-8-15-26(24)28(27)19-21/h5-19H,1-4H3
InChIKeyNZTBACVVLACPNL-UHFFFAOYSA-N
XLogP7.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.36
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(3-triphenylen-2-ylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(3-triphenylen-2-ylphenyl)-1,3,2-dioxaborolane (CID 58489416) is 4,4,5,5-tetramethyl-2-(3-triphenylen-2-ylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(3-triphenylen-2-ylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(3-triphenylen-2-ylphenyl)-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(3-triphenylen-2-ylphenyl)-1,3,2-dioxaborolane?
The InChIKey is NZTBACVVLACPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BO2/c1-29(2)30(3,4)33-31(32-29)22-11-9-10-20(18-22)21-16-17-27-25-14-6-5-12-23(25)24-13-7-8-15-26(24)28(27)19-21/h5-19H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(3-triphenylen-2-ylphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(3-triphenylen-2-ylphenyl)-1,3,2-dioxaborolane has a molecular weight of 430.36 g/mol, XLogP of 7.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(3-triphenylen-2-ylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 58489416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).