10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-5',5'-dimethylspiro[acridine-9,10'-benzo[b][1]benzosiline]

C69H75B2NSi — CID 140835309

About 10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-5',5'-dimethylspiro[acridine-9,10'-benzo[b][1]benzosiline]

10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-5',5'-dimethylspiro[acridine-9,10'-benzo[b][1]benzosiline] (PubChem CID 140835309) has the molecular formula C69H75B2NSi and a molecular weight of 968.08 g/mol. Its IUPAC name is 10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-5',5'-dimethylspiro[acridine-9,10'-benzo[b][1]benzosiline].

Molecular Properties

• Compound Name: 10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-5',5'-dimethylspiro[acridine-9,10'-benzo[b][1]benzosiline]
• PubChem CID: 140835309
• Molecular Formula: C69H75B2NSi
• Molecular Weight: 968.08 g/mol
• Exact Mass: 967.59
• IUPAC Name: 10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-5',5'-dimethylspiro[acridine-9,10'-benzo[b][1]benzosiline]
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccccc3B(c3c(C(C)C)cc(C(C)C)cc3C(C)C)c3cc(N4c5ccccc5C5(c6ccccc64)c4ccccc4[Si](C)(C)c4ccccc45)ccc32)c(C(C)C)c1
• InChI: InChI=1S/C69H75B2NSi/c1-42(2)48-37-51(44(5)6)67(52(38-48)45(7)8)70-59-29-19-20-30-60(59)71(68-53(46(9)10)39-49(43(3)4)40-54(68)47(11)12)62-41-50(35-36-61(62)70)72-63-31-21-15-25-55(63)69(56-26-16-22-32-64(56)72)57-27-17-23-33-65(57)73(13,14)66-34-24-18-28-58(66)69/h15-47H,1-14H3
• InChIKey: PDFOWLMQPRWSOY-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.08
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-5',5'-dimethylspiro[acridine-9,10'-benzo[b][1]benzosiline]?

The IUPAC name of 10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-5',5'-dimethylspiro[acridine-9,10'-benzo[b][1]benzosiline] (CID 140835309) is 10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-5',5'-dimethylspiro[acridine-9,10'-benzo[b][1]benzosiline].

What is the SMILES notation for 10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-5',5'-dimethylspiro[acridine-9,10'-benzo[b][1]benzosiline]?

The canonical SMILES for 10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-5',5'-dimethylspiro[acridine-9,10'-benzo[b][1]benzosiline] is CC(C)c1cc(C(C)C)c(B2c3ccccc3B(c3c(C(C)C)cc(C(C)C)cc3C(C)C)c3cc(N4c5ccccc5C5(c6ccccc64)c4ccccc4[Si](C)(C)c4ccccc45)ccc32)c(C(C)C)c1.

What is the InChIKey of 10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-5',5'-dimethylspiro[acridine-9,10'-benzo[b][1]benzosiline]?

The InChIKey is PDFOWLMQPRWSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H75B2NSi/c1-42(2)48-37-51(44(5)6)67(52(38-48)45(7)8)70-59-29-19-20-30-60(59)71(68-53(46(9)10)39-49(43(3)4)40-54(68)47(11)12)62-41-50(35-36-61(62)70)72-63-31-21-15-25-55(63)69(56-26-16-22-32-64(56)72)57-27-17-23-33-65(57)73(13,14)66-34-24-18-28-58(66)69/h15-47H,1-14H3.

What are the key properties of 10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-5',5'-dimethylspiro[acridine-9,10'-benzo[b][1]benzosiline]?

10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-5',5'-dimethylspiro[acridine-9,10'-benzo[b][1]benzosiline] has a molecular weight of 968.08 g/mol, XLogP of 13.07, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-5',5'-dimethylspiro[acridine-9,10'-benzo[b][1]benzosiline] is sourced from PubChem (CID 140835309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).