2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C40H56BNO3 — CID 140936528

About 2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 140936528) has the molecular formula C40H56BNO3 and a molecular weight of 609.70 g/mol. Its IUPAC name is 2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
• PubChem CID: 140936528
• Molecular Formula: C40H56BNO3
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.44
• IUPAC Name: 2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
• SMILES: CC(C)(C)CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
• InChI: InChI=1S/C40H56BNO3/c1-35(2,3)24-38(10,11)27-22-30(41-44-39(12,13)40(14,15)45-41)34(43)33(23-27)42-31-18-16-25(36(4,5)6)20-28(31)29-21-26(37(7,8)9)17-19-32(29)42/h16-23,43H,24H2,1-15H3
• InChIKey: UDMZCWUVRVOKIZ-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 43.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?

The IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 140936528) is 2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

What is the SMILES notation for 2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?

The canonical SMILES for 2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.

What is the InChIKey of 2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?

The InChIKey is UDMZCWUVRVOKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56BNO3/c1-35(2,3)24-38(10,11)27-22-30(41-44-39(12,13)40(14,15)45-41)34(43)33(23-27)42-31-18-16-25(36(4,5)6)20-28(31)29-21-26(37(7,8)9)17-19-32(29)42/h16-23,43H,24H2,1-15H3.

What are the key properties of 2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?

2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 609.70 g/mol, XLogP of 10.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 140936528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).