3-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-9-phenylcarbazole

C33H33BFNO2 — CID 146164371

IUPAC3-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-9-phenylcarbazole
SMILESCC1(C)OB(CCC(c2ccc(F)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)OC1(C)C
InChIInChI=1S/C33H33BFNO2/c1-32(2)33(3,4)38-34(37-32)21-20-27(23-14-17-25(35)18-15-23)24-16-19-31-29(22-24)28-12-8-9-13-30(28)36(31)26-10-6-5-7-11-26/h5-19,22,27H,20-21H2,1-4H3
InChIKeyMRWYCSBWAQBYQF-UHFFFAOYSA-N
MW505.44 g/mol
LogP8.54
Rot. Bonds6

About 3-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-9-phenylcarbazole

3-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-9-phenylcarbazole (PubChem CID 146164371) has the molecular formula C33H33BFNO2 and a molecular weight of 505.44 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-9-phenylcarbazole
PubChem CID146164371
Molecular FormulaC33H33BFNO2
Molecular Weight505.44 g/mol
Exact Mass505.26
IUPAC Name3-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-9-phenylcarbazole
SMILESCC1(C)OB(CCC(c2ccc(F)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)OC1(C)C
InChIInChI=1S/C33H33BFNO2/c1-32(2)33(3,4)38-34(37-32)21-20-27(23-14-17-25(35)18-15-23)24-16-19-31-29(22-24)28-12-8-9-13-30(28)36(31)26-10-6-5-7-11-26/h5-19,22,27H,20-21H2,1-4H3
InChIKeyMRWYCSBWAQBYQF-UHFFFAOYSA-N
XLogP8.54
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.44
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-9-phenylcarbazole?
The IUPAC name of 3-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-9-phenylcarbazole (CID 146164371) is 3-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-9-phenylcarbazole.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-9-phenylcarbazole?
The canonical SMILES for 3-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-9-phenylcarbazole is CC1(C)OB(CCC(c2ccc(F)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)OC1(C)C.
What is the InChIKey of 3-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-9-phenylcarbazole?
The InChIKey is MRWYCSBWAQBYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BFNO2/c1-32(2)33(3,4)38-34(37-32)21-20-27(23-14-17-25(35)18-15-23)24-16-19-31-29(22-24)28-12-8-9-13-30(28)36(31)26-10-6-5-7-11-26/h5-19,22,27H,20-21H2,1-4H3.
What are the key properties of 3-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-9-phenylcarbazole?
3-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-9-phenylcarbazole has a molecular weight of 505.44 g/mol, XLogP of 8.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-9-phenylcarbazole is sourced from PubChem (CID 146164371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).