2',7'-dimethyl-10-phenyl-10'-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine]

C60H55BN2O — CID 153437555

About 2',7'-dimethyl-10-phenyl-10'-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine]

2',7'-dimethyl-10-phenyl-10'-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine] (PubChem CID 153437555) has the molecular formula C60H55BN2O and a molecular weight of 830.92 g/mol. Its IUPAC name is 2',7'-dimethyl-10-phenyl-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: 2',7'-dimethyl-10-phenyl-10'-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine]
• PubChem CID: 153437555
• Molecular Formula: C60H55BN2O
• Molecular Weight: 830.92 g/mol
• Exact Mass: 830.44
• IUPAC Name: 2',7'-dimethyl-10-phenyl-10'-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine]
• SMILES: Cc1ccc2c(c1)C1(c3ccccc3N(c3ccccc3)c3ccccc31)c1cc(C)ccc1N2c1ccc2c(c1)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccc1O2
• InChI: InChI=1S/C60H55BN2O/c1-37(2)42-34-45(38(3)4)59(46(35-42)39(5)6)61-51-22-14-17-25-57(51)64-58-31-28-44(36-52(58)61)63-55-29-26-40(7)32-49(55)60(50-33-41(8)27-30-56(50)63)47-20-12-15-23-53(47)62(43-18-10-9-11-19-43)54-24-16-13-21-48(54)60/h9-39H,1-8H3
• InChIKey: IFEADKINFROEDF-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.92
LogP ≤ 5	14.24
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 2',7'-dimethyl-10-phenyl-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 2',7'-dimethyl-10-phenyl-10'-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine] (CID 153437555) is 2',7'-dimethyl-10-phenyl-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 2',7'-dimethyl-10-phenyl-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 2',7'-dimethyl-10-phenyl-10'-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine] is Cc1ccc2c(c1)C1(c3ccccc3N(c3ccccc3)c3ccccc31)c1cc(C)ccc1N2c1ccc2c(c1)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccc1O2.

What is the InChIKey of 2',7'-dimethyl-10-phenyl-10'-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine]?

The InChIKey is IFEADKINFROEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55BN2O/c1-37(2)42-34-45(38(3)4)59(46(35-42)39(5)6)61-51-22-14-17-25-57(51)64-58-31-28-44(36-52(58)61)63-55-29-26-40(7)32-49(55)60(50-33-41(8)27-30-56(50)63)47-20-12-15-23-53(47)62(43-18-10-9-11-19-43)54-24-16-13-21-48(54)60/h9-39H,1-8H3.

What are the key properties of 2',7'-dimethyl-10-phenyl-10'-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine]?

2',7'-dimethyl-10-phenyl-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 830.92 g/mol, XLogP of 14.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2',7'-dimethyl-10-phenyl-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 153437555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).