5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]phenazine

C45H43BN2O — CID 140728552

About 5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]phenazine

5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]phenazine (PubChem CID 140728552) has the molecular formula C45H43BN2O and a molecular weight of 638.66 g/mol. Its IUPAC name is 5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]phenazine.

Molecular Properties

• Compound Name: 5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]phenazine
• PubChem CID: 140728552
• Molecular Formula: C45H43BN2O
• Molecular Weight: 638.66 g/mol
• Exact Mass: 638.35
• IUPAC Name: 5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]phenazine
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3ccc(N4c5ccccc5N(c5ccccc5)c5ccccc54)cc32)c(C(C)C)c1
• InChI: InChI=1S/C45H43BN2O/c1-29(2)32-26-35(30(3)4)45(36(27-32)31(5)6)46-37-18-10-15-23-43(37)49-44-25-24-34(28-38(44)46)48-41-21-13-11-19-39(41)47(33-16-8-7-9-17-33)40-20-12-14-22-42(40)48/h7-31H,1-6H3
• InChIKey: KZYFGMWPEUKCBR-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.66
LogP ≤ 5	10.93
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 5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]phenazine?

The IUPAC name of 5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]phenazine (CID 140728552) is 5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]phenazine.

What is the SMILES notation for 5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]phenazine?

The canonical SMILES for 5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]phenazine is CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3ccc(N4c5ccccc5N(c5ccccc5)c5ccccc54)cc32)c(C(C)C)c1.

What is the InChIKey of 5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]phenazine?

The InChIKey is KZYFGMWPEUKCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43BN2O/c1-29(2)32-26-35(30(3)4)45(36(27-32)31(5)6)46-37-18-10-15-23-43(37)49-44-25-24-34(28-38(44)46)48-41-21-13-11-19-39(41)47(33-16-8-7-9-17-33)40-20-12-14-22-42(40)48/h7-31H,1-6H3.

What are the key properties of 5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]phenazine?

5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]phenazine has a molecular weight of 638.66 g/mol, XLogP of 10.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]phenazine is sourced from PubChem (CID 140728552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).