7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole

C36H40BNO2 — CID 174138958

About 7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole

7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole (PubChem CID 174138958) has the molecular formula C36H40BNO2 and a molecular weight of 529.53 g/mol. Its IUPAC name is 7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole.

Molecular Properties

• Compound Name: 7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole
• PubChem CID: 174138958
• Molecular Formula: C36H40BNO2
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.32
• IUPAC Name: 7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole
• SMILES: CC1(C)CCC(C)(C)c2c(-n3c4ccc(B5OC(C)(C)C(C)(C)O5)cc4c4c5ccccc5ccc43)cccc21
• InChI: InChI=1S/C36H40BNO2/c1-33(2)20-21-34(3,4)32-27(33)14-11-15-30(32)38-28-19-17-24(37-39-35(5,6)36(7,8)40-37)22-26(28)31-25-13-10-9-12-23(25)16-18-29(31)38/h9-19,22H,20-21H2,1-8H3
• InChIKey: OQYLVQDKCFEADM-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	8.59
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 7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole?

The IUPAC name of 7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole (CID 174138958) is 7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole.

What is the SMILES notation for 7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole?

The canonical SMILES for 7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole is CC1(C)CCC(C)(C)c2c(-n3c4ccc(B5OC(C)(C)C(C)(C)O5)cc4c4c5ccccc5ccc43)cccc21.

What is the InChIKey of 7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole?

The InChIKey is OQYLVQDKCFEADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40BNO2/c1-33(2)20-21-34(3,4)32-27(33)14-11-15-30(32)38-28-19-17-24(37-39-35(5,6)36(7,8)40-37)22-26(28)31-25-13-10-9-12-23(25)16-18-29(31)38/h9-19,22H,20-21H2,1-8H3.

What are the key properties of 7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole?

7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole has a molecular weight of 529.53 g/mol, XLogP of 8.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole is sourced from PubChem (CID 174138958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).