3-N,7-N-bis(4-methylphenyl)-3-N,7-N,5-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine-3,7-diamine

C59H58BN3 — CID 155609796

About 3-N,7-N-bis(4-methylphenyl)-3-N,7-N,5-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine-3,7-diamine

3-N,7-N-bis(4-methylphenyl)-3-N,7-N,5-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine-3,7-diamine (PubChem CID 155609796) has the molecular formula C59H58BN3 and a molecular weight of 819.95 g/mol. Its IUPAC name is 3-N,7-N-bis(4-methylphenyl)-3-N,7-N,5-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine-3,7-diamine.

Molecular Properties

• Compound Name: 3-N,7-N-bis(4-methylphenyl)-3-N,7-N,5-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine-3,7-diamine
• PubChem CID: 155609796
• Molecular Formula: C59H58BN3
• Molecular Weight: 819.95 g/mol
• Exact Mass: 819.47
• IUPAC Name: 3-N,7-N-bis(4-methylphenyl)-3-N,7-N,5-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine-3,7-diamine
• SMILES: Cc1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccc(C)cc4)ccc2B3c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1
• InChI: InChI=1S/C59H58BN3/c1-40(2)45-36-53(41(3)4)59(54(37-45)42(5)6)60-55-34-32-51(61(46-18-12-9-13-19-46)49-28-24-43(7)25-29-49)38-57(55)63(48-22-16-11-17-23-48)58-39-52(33-35-56(58)60)62(47-20-14-10-15-21-47)50-30-26-44(8)27-31-50/h9-42H,1-8H3
• InChIKey: OIKOVQSIGKSTEF-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.95
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N,7-N-bis(4-methylphenyl)-3-N,7-N,5-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine-3,7-diamine?

The IUPAC name of 3-N,7-N-bis(4-methylphenyl)-3-N,7-N,5-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine-3,7-diamine (CID 155609796) is 3-N,7-N-bis(4-methylphenyl)-3-N,7-N,5-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine-3,7-diamine.

What is the SMILES notation for 3-N,7-N-bis(4-methylphenyl)-3-N,7-N,5-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine-3,7-diamine?

The canonical SMILES for 3-N,7-N-bis(4-methylphenyl)-3-N,7-N,5-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine-3,7-diamine is Cc1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccc(C)cc4)ccc2B3c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1.

What is the InChIKey of 3-N,7-N-bis(4-methylphenyl)-3-N,7-N,5-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine-3,7-diamine?

The InChIKey is OIKOVQSIGKSTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58BN3/c1-40(2)45-36-53(41(3)4)59(54(37-45)42(5)6)60-55-34-32-51(61(46-18-12-9-13-19-46)49-28-24-43(7)25-29-49)38-57(55)63(48-22-16-11-17-23-48)58-39-52(33-35-56(58)60)62(47-20-14-10-15-21-47)50-30-26-44(8)27-31-50/h9-42H,1-8H3.

What are the key properties of 3-N,7-N-bis(4-methylphenyl)-3-N,7-N,5-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine-3,7-diamine?

3-N,7-N-bis(4-methylphenyl)-3-N,7-N,5-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine-3,7-diamine has a molecular weight of 819.95 g/mol, XLogP of 14.91, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,7-N-bis(4-methylphenyl)-3-N,7-N,5-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine-3,7-diamine is sourced from PubChem (CID 155609796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).