4,5-bis(diphenylboranyl)-1-N,1-N,8-N,8-N-tetraphenylanthracene-1,8-diamine

C62H46B2N2 — CID 145009501

About 4,5-bis(diphenylboranyl)-1-N,1-N,8-N,8-N-tetraphenylanthracene-1,8-diamine

4,5-bis(diphenylboranyl)-1-N,1-N,8-N,8-N-tetraphenylanthracene-1,8-diamine (PubChem CID 145009501) has the molecular formula C62H46B2N2 and a molecular weight of 840.69 g/mol. Its IUPAC name is 4,5-bis(diphenylboranyl)-1-N,1-N,8-N,8-N-tetraphenylanthracene-1,8-diamine.

Molecular Properties

• Compound Name: 4,5-bis(diphenylboranyl)-1-N,1-N,8-N,8-N-tetraphenylanthracene-1,8-diamine
• PubChem CID: 145009501
• Molecular Formula: C62H46B2N2
• Molecular Weight: 840.69 g/mol
• Exact Mass: 840.38
• IUPAC Name: 4,5-bis(diphenylboranyl)-1-N,1-N,8-N,8-N-tetraphenylanthracene-1,8-diamine
• SMILES: c1ccc(B(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)c3cc4c(N(c5ccccc5)c5ccccc5)ccc(B(c5ccccc5)c5ccccc5)c4cc23)cc1
• InChI: InChI=1S/C62H46B2N2/c1-9-25-47(26-10-1)63(48-27-11-2-12-28-48)59-41-43-61(65(51-33-17-5-18-34-51)52-35-19-6-20-36-52)57-46-58-56(45-55(57)59)60(64(49-29-13-3-14-30-49)50-31-15-4-16-32-50)42-44-62(58)66(53-37-21-7-22-38-53)54-39-23-8-24-40-54/h1-46H
• InChIKey: HNPUPMLHVQYHLJ-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.69
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(diphenylboranyl)-1-N,1-N,8-N,8-N-tetraphenylanthracene-1,8-diamine?

The IUPAC name of 4,5-bis(diphenylboranyl)-1-N,1-N,8-N,8-N-tetraphenylanthracene-1,8-diamine (CID 145009501) is 4,5-bis(diphenylboranyl)-1-N,1-N,8-N,8-N-tetraphenylanthracene-1,8-diamine.

What is the SMILES notation for 4,5-bis(diphenylboranyl)-1-N,1-N,8-N,8-N-tetraphenylanthracene-1,8-diamine?

The canonical SMILES for 4,5-bis(diphenylboranyl)-1-N,1-N,8-N,8-N-tetraphenylanthracene-1,8-diamine is c1ccc(B(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)c3cc4c(N(c5ccccc5)c5ccccc5)ccc(B(c5ccccc5)c5ccccc5)c4cc23)cc1.

What is the InChIKey of 4,5-bis(diphenylboranyl)-1-N,1-N,8-N,8-N-tetraphenylanthracene-1,8-diamine?

The InChIKey is HNPUPMLHVQYHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46B2N2/c1-9-25-47(26-10-1)63(48-27-11-2-12-28-48)59-41-43-61(65(51-33-17-5-18-34-51)52-35-19-6-20-36-52)57-46-58-56(45-55(57)59)60(64(49-29-13-3-14-30-49)50-31-15-4-16-32-50)42-44-62(58)66(53-37-21-7-22-38-53)54-39-23-8-24-40-54/h1-46H.

What are the key properties of 4,5-bis(diphenylboranyl)-1-N,1-N,8-N,8-N-tetraphenylanthracene-1,8-diamine?

4,5-bis(diphenylboranyl)-1-N,1-N,8-N,8-N-tetraphenylanthracene-1,8-diamine has a molecular weight of 840.69 g/mol, XLogP of 11.97, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis(diphenylboranyl)-1-N,1-N,8-N,8-N-tetraphenylanthracene-1,8-diamine is sourced from PubChem (CID 145009501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).