2-[9,9-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-1-yl]-1,10-phenanthroline

C43H35BN2O2 — CID 142453578

About 2-[9,9-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-1-yl]-1,10-phenanthroline

2-[9,9-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-1-yl]-1,10-phenanthroline (PubChem CID 142453578) has the molecular formula C43H35BN2O2 and a molecular weight of 622.58 g/mol. Its IUPAC name is 2-[9,9-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[9,9-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-1-yl]-1,10-phenanthroline
• PubChem CID: 142453578
• Molecular Formula: C43H35BN2O2
• Molecular Weight: 622.58 g/mol
• Exact Mass: 622.28
• IUPAC Name: 2-[9,9-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-1-yl]-1,10-phenanthroline
• SMILES: CC1(C)OB(c2ccc(-c3ccc4ccc5cccnc5c4n3)c3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)OC1(C)C
• InChI: InChI=1S/C43H35BN2O2/c1-41(2)42(3,4)48-44(47-41)35-25-24-33(36-26-23-29-22-21-28-14-13-27-45-39(28)40(29)46-36)38-37(35)32-19-11-12-20-34(32)43(38,30-15-7-5-8-16-30)31-17-9-6-10-18-31/h5-27H,1-4H3
• InChIKey: JBFUCGWASPLSMI-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.58
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[9,9-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-1-yl]-1,10-phenanthroline (CID 142453578) is 2-[9,9-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[9,9-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[9,9-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-1-yl]-1,10-phenanthroline is CC1(C)OB(c2ccc(-c3ccc4ccc5cccnc5c4n3)c3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)OC1(C)C.

What is the InChIKey of 2-[9,9-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-1-yl]-1,10-phenanthroline?

The InChIKey is JBFUCGWASPLSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35BN2O2/c1-41(2)42(3,4)48-44(47-41)35-25-24-33(36-26-23-29-22-21-28-14-13-27-45-39(28)40(29)46-36)38-37(35)32-19-11-12-20-34(32)43(38,30-15-7-5-8-16-30)31-17-9-6-10-18-31/h5-27H,1-4H3.

What are the key properties of 2-[9,9-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-1-yl]-1,10-phenanthroline?

2-[9,9-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-1-yl]-1,10-phenanthroline has a molecular weight of 622.58 g/mol, XLogP of 9.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9,9-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 142453578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).