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

C30H35B2NO4 — CID 90297524

IUPAC9-phenyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c4ccc(B5OC(C)(C)C(C)(C)O5)cc4n(-c4ccccc4)c3c2)OC1(C)C
InChIInChI=1S/C30H35B2NO4/c1-27(2)28(3,4)35-31(34-27)20-14-16-23-24-17-15-21(32-36-29(5,6)30(7,8)37-32)19-26(24)33(25(23)18-20)22-12-10-9-11-13-22/h9-19H,1-8H3
InChIKeyBLKLIQJTGNDTOL-UHFFFAOYSA-N
MW495.24 g/mol
LogP5.38
Rot. Bonds3

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

9-phenyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 90297524) has the molecular formula C30H35B2NO4 and a molecular weight of 495.24 g/mol. Its IUPAC name is 9-phenyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name9-phenyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID90297524
Molecular FormulaC30H35B2NO4
Molecular Weight495.24 g/mol
Exact Mass495.28
IUPAC Name9-phenyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c4ccc(B5OC(C)(C)C(C)(C)O5)cc4n(-c4ccccc4)c3c2)OC1(C)C
InChIInChI=1S/C30H35B2NO4/c1-27(2)28(3,4)35-31(34-27)20-14-16-23-24-17-15-21(32-36-29(5,6)30(7,8)37-32)19-26(24)33(25(23)18-20)22-12-10-9-11-13-22/h9-19H,1-8H3
InChIKeyBLKLIQJTGNDTOL-UHFFFAOYSA-N
XLogP5.38
TPSA41.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.24
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 9-phenyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 9-phenyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 90297524) is 9-phenyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 9-phenyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 9-phenyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CC1(C)OB(c2ccc3c4ccc(B5OC(C)(C)C(C)(C)O5)cc4n(-c4ccccc4)c3c2)OC1(C)C.
What is the InChIKey of 9-phenyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is BLKLIQJTGNDTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35B2NO4/c1-27(2)28(3,4)35-31(34-27)20-14-16-23-24-17-15-21(32-36-29(5,6)30(7,8)37-32)19-26(24)33(25(23)18-20)22-12-10-9-11-13-22/h9-19H,1-8H3.
What are the key properties of 9-phenyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
9-phenyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 495.24 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 90297524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).