[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane

C42H36BNS — CID 155761815

About [4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane

[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 155761815) has the molecular formula C42H36BNS and a molecular weight of 597.64 g/mol. Its IUPAC name is [4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

• Compound Name: [4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
• PubChem CID: 155761815
• Molecular Formula: C42H36BNS
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.27
• IUPAC Name: [4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
• SMILES: Cc1cc(C)c(B(c2ccc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)cc2)c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C42H36BNS/c1-25-19-27(3)41(28(4)20-25)43(42-29(5)21-26(2)22-30(42)6)31-15-17-32(18-16-31)44-37-13-9-7-11-33(37)35-23-36-34-12-8-10-14-39(34)45-40(36)24-38(35)44/h7-24H,1-6H3
• InChIKey: OYUNAGHIZMUPEP-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	9.52
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 [4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane?

The IUPAC name of [4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane (CID 155761815) is [4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane.

What is the SMILES notation for [4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane?

The canonical SMILES for [4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)cc2)c2c(C)cc(C)cc2C)c(C)c1.

What is the InChIKey of [4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane?

The InChIKey is OYUNAGHIZMUPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36BNS/c1-25-19-27(3)41(28(4)20-25)43(42-29(5)21-26(2)22-30(42)6)31-15-17-32(18-16-31)44-37-13-9-7-11-33(37)35-23-36-34-12-8-10-14-39(34)45-40(36)24-38(35)44/h7-24H,1-6H3.

What are the key properties of [4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane?

[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 597.64 g/mol, XLogP of 9.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 155761815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).