2-[4-[4-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C36H33BO2 — CID 90295397

About 2-[4-[4-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[4-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 90295397) has the molecular formula C36H33BO2 and a molecular weight of 508.47 g/mol. Its IUPAC name is 2-[4-[4-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[4-[4-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 90295397
• Molecular Formula: C36H33BO2
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.26
• IUPAC Name: 2-[4-[4-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc(-c3ccc(-c4ccc5c(c4)c4c(c6ccccc65)CCC=C4)cc3)cc2)OC1(C)C
• InChI: InChI=1S/C36H33BO2/c1-35(2)36(3,4)39-37(38-35)28-20-17-25(18-21-28)24-13-15-26(16-14-24)27-19-22-33-31-11-6-5-9-29(31)30-10-7-8-12-32(30)34(33)23-27/h5-6,8-9,11-23H,7,10H2,1-4H3
• InChIKey: YKEDIZVYFIOIEV-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[4-[4-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[4-[4-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 90295397) is 2-[4-[4-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[4-[4-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[4-[4-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3ccc(-c4ccc5c(c4)c4c(c6ccccc65)CCC=C4)cc3)cc2)OC1(C)C.

What is the InChIKey of 2-[4-[4-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is YKEDIZVYFIOIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33BO2/c1-35(2)36(3,4)39-37(38-35)28-20-17-25(18-21-28)24-13-15-26(16-14-24)27-19-22-33-31-11-6-5-9-29(31)30-10-7-8-12-32(30)34(33)23-27/h5-6,8-9,11-23H,7,10H2,1-4H3.

What are the key properties of 2-[4-[4-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[4-[4-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 508.47 g/mol, XLogP of 8.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 90295397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).