9-(3-cyclohepta-1,3,6-trien-1-ylcyclohepta-1,4,6-trien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane

C34H38BNO2 — CID 145073128

About 9-(3-cyclohepta-1,3,6-trien-1-ylcyclohepta-1,4,6-trien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane

9-(3-cyclohepta-1,3,6-trien-1-ylcyclohepta-1,4,6-trien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane (PubChem CID 145073128) has the molecular formula C34H38BNO2 and a molecular weight of 503.50 g/mol. Its IUPAC name is 9-(3-cyclohepta-1,3,6-trien-1-ylcyclohepta-1,4,6-trien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane.

Molecular Properties

• Compound Name: 9-(3-cyclohepta-1,3,6-trien-1-ylcyclohepta-1,4,6-trien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane
• PubChem CID: 145073128
• Molecular Formula: C34H38BNO2
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.30
• IUPAC Name: 9-(3-cyclohepta-1,3,6-trien-1-ylcyclohepta-1,4,6-trien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane
• SMILES: CC.CC1(C)OB(c2ccc3c(c2)c2ccccc2n3C2=CC(C3=CC=CCC=C3)C=CC=C2)OC1(C)C
• InChI: InChI=1S/C32H32BNO2.C2H6/c1-31(2)32(3,4)36-33(35-31)25-19-20-30-28(22-25)27-17-11-12-18-29(27)34(30)26-16-10-9-15-24(21-26)23-13-7-5-6-8-14-23;1-2/h5,7-22,24H,6H2,1-4H3;1-2H3
• InChIKey: GZDYHQXMSWBYNG-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(3-cyclohepta-1,3,6-trien-1-ylcyclohepta-1,4,6-trien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane?

The IUPAC name of 9-(3-cyclohepta-1,3,6-trien-1-ylcyclohepta-1,4,6-trien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane (CID 145073128) is 9-(3-cyclohepta-1,3,6-trien-1-ylcyclohepta-1,4,6-trien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane.

What is the SMILES notation for 9-(3-cyclohepta-1,3,6-trien-1-ylcyclohepta-1,4,6-trien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane?

The canonical SMILES for 9-(3-cyclohepta-1,3,6-trien-1-ylcyclohepta-1,4,6-trien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane is CC.CC1(C)OB(c2ccc3c(c2)c2ccccc2n3C2=CC(C3=CC=CCC=C3)C=CC=C2)OC1(C)C.

What is the InChIKey of 9-(3-cyclohepta-1,3,6-trien-1-ylcyclohepta-1,4,6-trien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane?

The InChIKey is GZDYHQXMSWBYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BNO2.C2H6/c1-31(2)32(3,4)36-33(35-31)25-19-20-30-28(22-25)27-17-11-12-18-29(27)34(30)26-16-10-9-15-24(21-26)23-13-7-5-6-8-14-23;1-2/h5,7-22,24H,6H2,1-4H3;1-2H3.

What are the key properties of 9-(3-cyclohepta-1,3,6-trien-1-ylcyclohepta-1,4,6-trien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane?

9-(3-cyclohepta-1,3,6-trien-1-ylcyclohepta-1,4,6-trien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane has a molecular weight of 503.50 g/mol, XLogP of 8.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-cyclohepta-1,3,6-trien-1-ylcyclohepta-1,4,6-trien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane is sourced from PubChem (CID 145073128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).