5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrido[3,2-b]indole

C29H27BN2O2 — CID 142725070

About 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrido[3,2-b]indole

5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrido[3,2-b]indole (PubChem CID 142725070) has the molecular formula C29H27BN2O2 and a molecular weight of 446.36 g/mol. Its IUPAC name is 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrido[3,2-b]indole
• PubChem CID: 142725070
• Molecular Formula: C29H27BN2O2
• Molecular Weight: 446.36 g/mol
• Exact Mass: 446.22
• IUPAC Name: 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrido[3,2-b]indole
• SMILES: CC1(C)OB(c2ccc(-c3ccc(-n4c5ccccc5c5ncccc54)cc3)cc2)OC1(C)C
• InChI: InChI=1S/C29H27BN2O2/c1-28(2)29(3,4)34-30(33-28)22-15-11-20(12-16-22)21-13-17-23(18-14-21)32-25-9-6-5-8-24(25)27-26(32)10-7-19-31-27/h5-19H,1-4H3
• InChIKey: GBDPYSMFENLCAN-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 36.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.36
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
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 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrido[3,2-b]indole?

The IUPAC name of 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrido[3,2-b]indole (CID 142725070) is 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrido[3,2-b]indole.

What is the SMILES notation for 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrido[3,2-b]indole?

The canonical SMILES for 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrido[3,2-b]indole is CC1(C)OB(c2ccc(-c3ccc(-n4c5ccccc5c5ncccc54)cc3)cc2)OC1(C)C.

What is the InChIKey of 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrido[3,2-b]indole?

The InChIKey is GBDPYSMFENLCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BN2O2/c1-28(2)29(3,4)34-30(33-28)22-15-11-20(12-16-22)21-13-17-23(18-14-21)32-25-9-6-5-8-24(25)27-26(32)10-7-19-31-27/h5-19H,1-4H3.

What are the key properties of 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrido[3,2-b]indole?

5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrido[3,2-b]indole has a molecular weight of 446.36 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrido[3,2-b]indole is sourced from PubChem (CID 142725070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).