9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C32H47B2NO4 — CID 11318555

IUPAC9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCCCCCCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C32H47B2NO4/c1-10-11-12-13-14-15-20-35-27-21-23(33-36-29(2,3)30(4,5)37-33)16-18-25(27)26-19-17-24(22-28(26)35)34-38-31(6,7)32(8,9)39-34/h16-19,21-22H,10-15,20H2,1-9H3
InChIKeyXVVSDGVWSRLSDI-UHFFFAOYSA-N
MW531.36 g/mol
LogP6.75
Rot. Bonds9

About 9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 11318555) has the molecular formula C32H47B2NO4 and a molecular weight of 531.36 g/mol. Its IUPAC name is 9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID11318555
Molecular FormulaC32H47B2NO4
Molecular Weight531.36 g/mol
Exact Mass531.37
IUPAC Name9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCCCCCCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C32H47B2NO4/c1-10-11-12-13-14-15-20-35-27-21-23(33-36-29(2,3)30(4,5)37-33)16-18-25(27)26-19-17-24(22-28(26)35)34-38-31(6,7)32(8,9)39-34/h16-19,21-22H,10-15,20H2,1-9H3
InChIKeyXVVSDGVWSRLSDI-UHFFFAOYSA-N
XLogP6.75
TPSA41.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.36
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 11318555) is 9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CCCCCCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is XVVSDGVWSRLSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47B2NO4/c1-10-11-12-13-14-15-20-35-27-21-23(33-36-29(2,3)30(4,5)37-33)16-18-25(27)26-19-17-24(22-28(26)35)34-38-31(6,7)32(8,9)39-34/h16-19,21-22H,10-15,20H2,1-9H3.
What are the key properties of 9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 531.36 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 11318555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).