10-[3-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]spiro[acridine-9,9'-thioxanthene]

C73H73B2NS — CID 140835417

About 10-[3-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]spiro[acridine-9,9'-thioxanthene]

10-[3-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]spiro[acridine-9,9'-thioxanthene] (PubChem CID 140835417) has the molecular formula C73H73B2NS and a molecular weight of 1018.09 g/mol. Its IUPAC name is 10-[3-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]spiro[acridine-9,9'-thioxanthene].

Molecular Properties

• Compound Name: 10-[3-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]spiro[acridine-9,9'-thioxanthene]
• PubChem CID: 140835417
• Molecular Formula: C73H73B2NS
• Molecular Weight: 1018.09 g/mol
• Exact Mass: 1017.56
• IUPAC Name: 10-[3-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]spiro[acridine-9,9'-thioxanthene]
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccccc3B(c3c(C(C)C)cc(C(C)C)cc3C(C)C)c3cc(-c4cccc(N5c6ccccc6C6(c7ccccc7Sc7ccccc76)c6ccccc65)c4)ccc32)c(C(C)C)c1
• InChI: InChI=1S/C73H73B2NS/c1-44(2)52-39-55(46(5)6)71(56(40-52)47(7)8)74-63-30-17-18-31-64(63)75(72-57(48(9)10)41-53(45(3)4)42-58(72)49(11)12)66-43-51(36-37-65(66)74)50-24-23-25-54(38-50)76-67-32-19-13-26-59(67)73(60-27-14-20-33-68(60)76)61-28-15-21-34-69(61)77-70-35-22-16-29-62(70)73/h13-49H,1-12H3
• InChIKey: VOUVNIMRABQCCM-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.09
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[3-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]spiro[acridine-9,9'-thioxanthene]?

The IUPAC name of 10-[3-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]spiro[acridine-9,9'-thioxanthene] (CID 140835417) is 10-[3-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]spiro[acridine-9,9'-thioxanthene].

What is the SMILES notation for 10-[3-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]spiro[acridine-9,9'-thioxanthene]?

The canonical SMILES for 10-[3-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]spiro[acridine-9,9'-thioxanthene] is CC(C)c1cc(C(C)C)c(B2c3ccccc3B(c3c(C(C)C)cc(C(C)C)cc3C(C)C)c3cc(-c4cccc(N5c6ccccc6C6(c7ccccc7Sc7ccccc76)c6ccccc65)c4)ccc32)c(C(C)C)c1.

What is the InChIKey of 10-[3-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]spiro[acridine-9,9'-thioxanthene]?

The InChIKey is VOUVNIMRABQCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H73B2NS/c1-44(2)52-39-55(46(5)6)71(56(40-52)47(7)8)74-63-30-17-18-31-64(63)75(72-57(48(9)10)41-53(45(3)4)42-58(72)49(11)12)66-43-51(36-37-65(66)74)50-24-23-25-54(38-50)76-67-32-19-13-26-59(67)73(60-27-14-20-33-68(60)76)61-28-15-21-34-69(61)77-70-35-22-16-29-62(70)73/h13-49H,1-12H3.

What are the key properties of 10-[3-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]spiro[acridine-9,9'-thioxanthene]?

10-[3-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]spiro[acridine-9,9'-thioxanthene] has a molecular weight of 1018.09 g/mol, XLogP of 16.07, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]spiro[acridine-9,9'-thioxanthene] is sourced from PubChem (CID 140835417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).