[8-[4-[3-[4-(5-oxobenzo[b]phosphindol-5-yl)phenyl]-1-adamantyl]phenyl]dibenzothiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane

C64H58BOPS — CID 140705313

About [8-[4-[3-[4-(5-oxobenzo[b]phosphindol-5-yl)phenyl]-1-adamantyl]phenyl]dibenzothiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane

[8-[4-[3-[4-(5-oxobenzo[b]phosphindol-5-yl)phenyl]-1-adamantyl]phenyl]dibenzothiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 140705313) has the molecular formula C64H58BOPS and a molecular weight of 917.02 g/mol. Its IUPAC name is [8-[4-[3-[4-(5-oxobenzo[b]phosphindol-5-yl)phenyl]-1-adamantyl]phenyl]dibenzothiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

• Compound Name: [8-[4-[3-[4-(5-oxobenzo[b]phosphindol-5-yl)phenyl]-1-adamantyl]phenyl]dibenzothiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane
• PubChem CID: 140705313
• Molecular Formula: C64H58BOPS
• Molecular Weight: 917.02 g/mol
• Exact Mass: 916.40
• IUPAC Name: [8-[4-[3-[4-(5-oxobenzo[b]phosphindol-5-yl)phenyl]-1-adamantyl]phenyl]dibenzothiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane
• SMILES: Cc1cc(C)c(B(c2ccc3sc4ccc(-c5ccc(C67CC8CC(C6)CC(c6ccc(P9(=O)c%10ccccc%10-c%10ccccc%109)cc6)(C8)C7)cc5)cc4c3c2)c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C64H58BOPS/c1-39-27-41(3)61(42(4)28-39)65(62-43(5)29-40(2)30-44(62)6)51-22-26-60-56(33-51)55-32-48(17-25-59(55)68-60)47-15-18-49(19-16-47)63-34-45-31-46(35-63)37-64(36-45,38-63)50-20-23-52(24-21-50)67(66)57-13-9-7-11-53(57)54-12-8-10-14-58(54)67/h7-30,32-33,45-46H,31,34-38H2,1-6H3
• InChIKey: SXSSSIJWRMHJEH-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 17.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.02
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-[4-[3-[4-(5-oxobenzo[b]phosphindol-5-yl)phenyl]-1-adamantyl]phenyl]dibenzothiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane?

The IUPAC name of [8-[4-[3-[4-(5-oxobenzo[b]phosphindol-5-yl)phenyl]-1-adamantyl]phenyl]dibenzothiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane (CID 140705313) is [8-[4-[3-[4-(5-oxobenzo[b]phosphindol-5-yl)phenyl]-1-adamantyl]phenyl]dibenzothiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane.

What is the SMILES notation for [8-[4-[3-[4-(5-oxobenzo[b]phosphindol-5-yl)phenyl]-1-adamantyl]phenyl]dibenzothiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane?

The canonical SMILES for [8-[4-[3-[4-(5-oxobenzo[b]phosphindol-5-yl)phenyl]-1-adamantyl]phenyl]dibenzothiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc3sc4ccc(-c5ccc(C67CC8CC(C6)CC(c6ccc(P9(=O)c%10ccccc%10-c%10ccccc%109)cc6)(C8)C7)cc5)cc4c3c2)c2c(C)cc(C)cc2C)c(C)c1.

What is the InChIKey of [8-[4-[3-[4-(5-oxobenzo[b]phosphindol-5-yl)phenyl]-1-adamantyl]phenyl]dibenzothiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane?

The InChIKey is SXSSSIJWRMHJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H58BOPS/c1-39-27-41(3)61(42(4)28-39)65(62-43(5)29-40(2)30-44(62)6)51-22-26-60-56(33-51)55-32-48(17-25-59(55)68-60)47-15-18-49(19-16-47)63-34-45-31-46(35-63)37-64(36-45,38-63)50-20-23-52(24-21-50)67(66)57-13-9-7-11-53(57)54-12-8-10-14-58(54)67/h7-30,32-33,45-46H,31,34-38H2,1-6H3.

What are the key properties of [8-[4-[3-[4-(5-oxobenzo[b]phosphindol-5-yl)phenyl]-1-adamantyl]phenyl]dibenzothiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane?

[8-[4-[3-[4-(5-oxobenzo[b]phosphindol-5-yl)phenyl]-1-adamantyl]phenyl]dibenzothiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 917.02 g/mol, XLogP of 13.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[4-[3-[4-(5-oxobenzo[b]phosphindol-5-yl)phenyl]-1-adamantyl]phenyl]dibenzothiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 140705313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).