2-[7,10-bis(2-methylphenyl)fluoranthen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C36H33BO2 — CID 155645850

IUPAC2-[7,10-bis(2-methylphenyl)fluoranthen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccccc1-c1ccc(-c2ccccc2C)c2c1-c1cccc3c(B4OC(C)(C)C(C)(C)O4)ccc-2c13
InChIInChI=1S/C36H33BO2/c1-22-12-7-9-14-24(22)26-18-19-27(25-15-10-8-13-23(25)2)34-30-20-21-31(37-38-35(3,4)36(5,6)39-37)28-16-11-17-29(32(28)30)33(26)34/h7-21H,1-6H3
InChIKeyCSGXORKIZYSFNN-UHFFFAOYSA-N
MW508.47 g/mol
LogP8.74
Rot. Bonds3

About 2-[7,10-bis(2-methylphenyl)fluoranthen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[7,10-bis(2-methylphenyl)fluoranthen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 155645850) has the molecular formula C36H33BO2 and a molecular weight of 508.47 g/mol. Its IUPAC name is 2-[7,10-bis(2-methylphenyl)fluoranthen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[7,10-bis(2-methylphenyl)fluoranthen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID155645850
Molecular FormulaC36H33BO2
Molecular Weight508.47 g/mol
Exact Mass508.26
IUPAC Name2-[7,10-bis(2-methylphenyl)fluoranthen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccccc1-c1ccc(-c2ccccc2C)c2c1-c1cccc3c(B4OC(C)(C)C(C)(C)O4)ccc-2c13
InChIInChI=1S/C36H33BO2/c1-22-12-7-9-14-24(22)26-18-19-27(25-15-10-8-13-23(25)2)34-30-20-21-31(37-38-35(3,4)36(5,6)39-37)28-16-11-17-29(32(28)30)33(26)34/h7-21H,1-6H3
InChIKeyCSGXORKIZYSFNN-UHFFFAOYSA-N
XLogP8.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.47
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7,10-bis(2-methylphenyl)fluoranthen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[7,10-bis(2-methylphenyl)fluoranthen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 155645850) is 2-[7,10-bis(2-methylphenyl)fluoranthen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[7,10-bis(2-methylphenyl)fluoranthen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[7,10-bis(2-methylphenyl)fluoranthen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1ccccc1-c1ccc(-c2ccccc2C)c2c1-c1cccc3c(B4OC(C)(C)C(C)(C)O4)ccc-2c13.
What is the InChIKey of 2-[7,10-bis(2-methylphenyl)fluoranthen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CSGXORKIZYSFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33BO2/c1-22-12-7-9-14-24(22)26-18-19-27(25-15-10-8-13-23(25)2)34-30-20-21-31(37-38-35(3,4)36(5,6)39-37)28-16-11-17-29(32(28)30)33(26)34/h7-21H,1-6H3.
What are the key properties of 2-[7,10-bis(2-methylphenyl)fluoranthen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[7,10-bis(2-methylphenyl)fluoranthen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 508.47 g/mol, XLogP of 8.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,10-bis(2-methylphenyl)fluoranthen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 155645850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).