9-(4-butylphenyl)-1,8-difluoro-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C34H41B2F2NO4 — CID 153499804

IUPAC9-(4-butylphenyl)-1,8-difluoro-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCCCCc1ccc(-n2c3c(F)cc(B4OC(C)(C)C(C)(C)O4)cc3c3cc(B4OC(C)(C)C(C)(C)O4)cc(F)c32)cc1
InChIInChI=1S/C34H41B2F2NO4/c1-10-11-12-21-13-15-24(16-14-21)39-29-25(17-22(19-27(29)37)35-40-31(2,3)32(4,5)41-35)26-18-23(20-28(38)30(26)39)36-42-33(6,7)34(8,9)43-36/h13-20H,10-12H2,1-9H3
InChIKeyRIZRVWMJSZUIHO-UHFFFAOYSA-N
MW587.33 g/mol
LogP7.00
Rot. Bonds6

About 9-(4-butylphenyl)-1,8-difluoro-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

9-(4-butylphenyl)-1,8-difluoro-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 153499804) has the molecular formula C34H41B2F2NO4 and a molecular weight of 587.33 g/mol. Its IUPAC name is 9-(4-butylphenyl)-1,8-difluoro-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name9-(4-butylphenyl)-1,8-difluoro-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID153499804
Molecular FormulaC34H41B2F2NO4
Molecular Weight587.33 g/mol
Exact Mass587.32
IUPAC Name9-(4-butylphenyl)-1,8-difluoro-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCCCCc1ccc(-n2c3c(F)cc(B4OC(C)(C)C(C)(C)O4)cc3c3cc(B4OC(C)(C)C(C)(C)O4)cc(F)c32)cc1
InChIInChI=1S/C34H41B2F2NO4/c1-10-11-12-21-13-15-24(16-14-21)39-29-25(17-22(19-27(29)37)35-40-31(2,3)32(4,5)41-35)26-18-23(20-28(38)30(26)39)36-42-33(6,7)34(8,9)43-36/h13-20H,10-12H2,1-9H3
InChIKeyRIZRVWMJSZUIHO-UHFFFAOYSA-N
XLogP7.00
TPSA41.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.33
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-n-Octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 11318555
9-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-9H-carbazole
CID 11850073
9-Phenyl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 12177223
9-(Heptadecan-9-yl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 51341870
9-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 56924967
9-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-9H-carbazole
CID 58690899
9-(2-Ethylhexyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 68026140
9-Ethyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-9H-carbazole
CID 71306544
5-fluoro-1-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 72220819
9-Phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 57415695
9-Phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9H-carbazole
CID 58340519
[4'-(Carbazol-9-yl)-4-biphenylyl]boronic Acid (contains varying amounts of Anhydride)
CID 58892383

Frequently Asked Questions

What is the IUPAC name of 9-(4-butylphenyl)-1,8-difluoro-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 9-(4-butylphenyl)-1,8-difluoro-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 153499804) is 9-(4-butylphenyl)-1,8-difluoro-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 9-(4-butylphenyl)-1,8-difluoro-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 9-(4-butylphenyl)-1,8-difluoro-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CCCCc1ccc(-n2c3c(F)cc(B4OC(C)(C)C(C)(C)O4)cc3c3cc(B4OC(C)(C)C(C)(C)O4)cc(F)c32)cc1.
What is the InChIKey of 9-(4-butylphenyl)-1,8-difluoro-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is RIZRVWMJSZUIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41B2F2NO4/c1-10-11-12-21-13-15-24(16-14-21)39-29-25(17-22(19-27(29)37)35-40-31(2,3)32(4,5)41-35)26-18-23(20-28(38)30(26)39)36-42-33(6,7)34(8,9)43-36/h13-20H,10-12H2,1-9H3.
What are the key properties of 9-(4-butylphenyl)-1,8-difluoro-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
9-(4-butylphenyl)-1,8-difluoro-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 587.33 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-butylphenyl)-1,8-difluoro-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 153499804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).