10-[8-(9',9'-dimethylspiro[acridine-9,10'-anthracene]-10-yl)-5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-9',9'-dimethylspiro[acridine-9,10'-anthracene]

C98H96B2N2 — CID 140835467

About 10-[8-(9',9'-dimethylspiro[acridine-9,10'-anthracene]-10-yl)-5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-9',9'-dimethylspiro[acridine-9,10'-anthracene]

10-[8-(9',9'-dimethylspiro[acridine-9,10'-anthracene]-10-yl)-5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-9',9'-dimethylspiro[acridine-9,10'-anthracene] (PubChem CID 140835467) has the molecular formula C98H96B2N2 and a molecular weight of 1323.48 g/mol. Its IUPAC name is 10-[8-(9',9'-dimethylspiro[acridine-9,10'-anthracene]-10-yl)-5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-9',9'-dimethylspiro[acridine-9,10'-anthracene].

Molecular Properties

• Compound Name: 10-[8-(9',9'-dimethylspiro[acridine-9,10'-anthracene]-10-yl)-5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-9',9'-dimethylspiro[acridine-9,10'-anthracene]
• PubChem CID: 140835467
• Molecular Formula: C98H96B2N2
• Molecular Weight: 1323.48 g/mol
• Exact Mass: 1322.78
• IUPAC Name: 10-[8-(9',9'-dimethylspiro[acridine-9,10'-anthracene]-10-yl)-5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-9',9'-dimethylspiro[acridine-9,10'-anthracene]
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccc(N4c5ccccc5C5(c6ccccc64)c4ccccc4C(C)(C)c4ccccc45)cc3B(c3c(C(C)C)cc(C(C)C)cc3C(C)C)c3cc(N4c5ccccc5C5(c6ccccc64)c4ccccc4C(C)(C)c4ccccc45)ccc32)c(C(C)C)c1
• InChI: InChI=1S/C98H96B2N2/c1-59(2)65-53-69(61(5)6)93(70(54-65)62(7)8)99-85-51-49-67(101-89-45-29-25-41-81(89)97(82-42-26-30-46-90(82)101)77-37-21-17-33-73(77)95(13,14)74-34-18-22-38-78(74)97)57-87(85)100(94-71(63(9)10)55-66(60(3)4)56-72(94)64(11)12)88-58-68(50-52-86(88)99)102-91-47-31-27-43-83(91)98(84-44-28-32-48-92(84)102)79-39-23-19-35-75(79)96(15,16)76-36-20-24-40-80(76)98/h17-64H,1-16H3
• InChIKey: TXGJXAQBKYOOMO-UHFFFAOYSA-N
• XLogP: 21.38
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1323.48
LogP ≤ 5	21.38
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-[8-(9',9'-dimethylspiro[acridine-9,10'-anthracene]-10-yl)-5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-9',9'-dimethylspiro[acridine-9,10'-anthracene]?

The IUPAC name of 10-[8-(9',9'-dimethylspiro[acridine-9,10'-anthracene]-10-yl)-5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-9',9'-dimethylspiro[acridine-9,10'-anthracene] (CID 140835467) is 10-[8-(9',9'-dimethylspiro[acridine-9,10'-anthracene]-10-yl)-5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-9',9'-dimethylspiro[acridine-9,10'-anthracene].

What is the SMILES notation for 10-[8-(9',9'-dimethylspiro[acridine-9,10'-anthracene]-10-yl)-5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-9',9'-dimethylspiro[acridine-9,10'-anthracene]?

The canonical SMILES for 10-[8-(9',9'-dimethylspiro[acridine-9,10'-anthracene]-10-yl)-5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-9',9'-dimethylspiro[acridine-9,10'-anthracene] is CC(C)c1cc(C(C)C)c(B2c3ccc(N4c5ccccc5C5(c6ccccc64)c4ccccc4C(C)(C)c4ccccc45)cc3B(c3c(C(C)C)cc(C(C)C)cc3C(C)C)c3cc(N4c5ccccc5C5(c6ccccc64)c4ccccc4C(C)(C)c4ccccc45)ccc32)c(C(C)C)c1.

What is the InChIKey of 10-[8-(9',9'-dimethylspiro[acridine-9,10'-anthracene]-10-yl)-5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-9',9'-dimethylspiro[acridine-9,10'-anthracene]?

The InChIKey is TXGJXAQBKYOOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H96B2N2/c1-59(2)65-53-69(61(5)6)93(70(54-65)62(7)8)99-85-51-49-67(101-89-45-29-25-41-81(89)97(82-42-26-30-46-90(82)101)77-37-21-17-33-73(77)95(13,14)74-34-18-22-38-78(74)97)57-87(85)100(94-71(63(9)10)55-66(60(3)4)56-72(94)64(11)12)88-58-68(50-52-86(88)99)102-91-47-31-27-43-83(91)98(84-44-28-32-48-92(84)102)79-39-23-19-35-75(79)96(15,16)76-36-20-24-40-80(76)98/h17-64H,1-16H3.

What are the key properties of 10-[8-(9',9'-dimethylspiro[acridine-9,10'-anthracene]-10-yl)-5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-9',9'-dimethylspiro[acridine-9,10'-anthracene]?

10-[8-(9',9'-dimethylspiro[acridine-9,10'-anthracene]-10-yl)-5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-9',9'-dimethylspiro[acridine-9,10'-anthracene] has a molecular weight of 1323.48 g/mol, XLogP of 21.38, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[8-(9',9'-dimethylspiro[acridine-9,10'-anthracene]-10-yl)-5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-9',9'-dimethylspiro[acridine-9,10'-anthracene] is sourced from PubChem (CID 140835467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).