10'-pyridin-3-yl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine]

C57H50BN3O — CID 153437570

About 10'-pyridin-3-yl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine]

10'-pyridin-3-yl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine] (PubChem CID 153437570) has the molecular formula C57H50BN3O and a molecular weight of 803.86 g/mol. Its IUPAC name is 10'-pyridin-3-yl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine].

Molecular Properties

• Compound Name: 10'-pyridin-3-yl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine]
• PubChem CID: 153437570
• Molecular Formula: C57H50BN3O
• Molecular Weight: 803.86 g/mol
• Exact Mass: 803.40
• IUPAC Name: 10'-pyridin-3-yl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine]
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3ccc(N4c5ccccc5C5(c6ccccc6N(c6cccnc6)c6ccccc65)c5ccccc54)cc32)c(C(C)C)c1
• InChI: InChI=1S/C57H50BN3O/c1-36(2)39-32-42(37(3)4)56(43(33-39)38(5)6)58-48-23-11-16-28-54(48)62-55-30-29-40(34-49(55)58)60-50-24-12-7-19-44(50)57(45-20-8-13-25-51(45)60)46-21-9-14-26-52(46)61(41-18-17-31-59-35-41)53-27-15-10-22-47(53)57/h7-38H,1-6H3
• InChIKey: BNOBREKXFSEQCW-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 28.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.86
LogP ≤ 5	13.02
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 10'-pyridin-3-yl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine]?

The IUPAC name of 10'-pyridin-3-yl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine] (CID 153437570) is 10'-pyridin-3-yl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine].

What is the SMILES notation for 10'-pyridin-3-yl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine]?

The canonical SMILES for 10'-pyridin-3-yl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine] is CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3ccc(N4c5ccccc5C5(c6ccccc6N(c6cccnc6)c6ccccc65)c5ccccc54)cc32)c(C(C)C)c1.

What is the InChIKey of 10'-pyridin-3-yl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine]?

The InChIKey is BNOBREKXFSEQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50BN3O/c1-36(2)39-32-42(37(3)4)56(43(33-39)38(5)6)58-48-23-11-16-28-54(48)62-55-30-29-40(34-49(55)58)60-50-24-12-7-19-44(50)57(45-20-8-13-25-51(45)60)46-21-9-14-26-52(46)61(41-18-17-31-59-35-41)53-27-15-10-22-47(53)57/h7-38H,1-6H3.

What are the key properties of 10'-pyridin-3-yl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine]?

10'-pyridin-3-yl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine] has a molecular weight of 803.86 g/mol, XLogP of 13.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10'-pyridin-3-yl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine] is sourced from PubChem (CID 153437570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).