1-cyclohexa-1,3-dien-1-yl-3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

C30H30BNO2 — CID 123777717

IUPAC1-cyclohexa-1,3-dien-1-yl-3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
SMILESCC1(C)OB(c2ccc3[nH]c4c(C5=CC=CCC5)cc(-c5ccccc5)cc4c3c2)OC1(C)C
InChIInChI=1S/C30H30BNO2/c1-29(2)30(3,4)34-31(33-29)23-15-16-27-25(19-23)26-18-22(20-11-7-5-8-12-20)17-24(28(26)32-27)21-13-9-6-10-14-21/h5-9,11-13,15-19,32H,10,14H2,1-4H3
InChIKeyKUKUPDPHKGEKPT-UHFFFAOYSA-N
MW447.39 g/mol
LogP7.02
Rot. Bonds3

About 1-cyclohexa-1,3-dien-1-yl-3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

1-cyclohexa-1,3-dien-1-yl-3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole (PubChem CID 123777717) has the molecular formula C30H30BNO2 and a molecular weight of 447.39 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
PubChem CID123777717
Molecular FormulaC30H30BNO2
Molecular Weight447.39 g/mol
Exact Mass447.24
IUPAC Name1-cyclohexa-1,3-dien-1-yl-3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
SMILESCC1(C)OB(c2ccc3[nH]c4c(C5=CC=CCC5)cc(-c5ccccc5)cc4c3c2)OC1(C)C
InChIInChI=1S/C30H30BNO2/c1-29(2)30(3,4)34-31(33-29)23-15-16-27-25(19-23)26-18-22(20-11-7-5-8-12-20)17-24(28(26)32-27)21-13-9-6-10-14-21/h5-9,11-13,15-19,32H,10,14H2,1-4H3
InChIKeyKUKUPDPHKGEKPT-UHFFFAOYSA-N
XLogP7.02
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 57.02
H-Bond Donors ≤ 51
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 1-cyclohexa-1,3-dien-1-yl-3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole (CID 123777717) is 1-cyclohexa-1,3-dien-1-yl-3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole is CC1(C)OB(c2ccc3[nH]c4c(C5=CC=CCC5)cc(-c5ccccc5)cc4c3c2)OC1(C)C.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole?
The InChIKey is KUKUPDPHKGEKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BNO2/c1-29(2)30(3,4)34-31(33-29)23-15-16-27-25(19-23)26-18-22(20-11-7-5-8-12-20)17-24(28(26)32-27)21-13-9-6-10-14-21/h5-9,11-13,15-19,32H,10,14H2,1-4H3.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole?
1-cyclohexa-1,3-dien-1-yl-3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole has a molecular weight of 447.39 g/mol, XLogP of 7.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole is sourced from PubChem (CID 123777717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).