8-N,8-N,16-N,16-N-tetraethyl-5-N,19-N-dinaphthalen-2-yl-5-N,19-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,8,16,19-tetramine

C62H53BN6 — CID 170936582

About 8-N,8-N,16-N,16-N-tetraethyl-5-N,19-N-dinaphthalen-2-yl-5-N,19-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,8,16,19-tetramine

8-N,8-N,16-N,16-N-tetraethyl-5-N,19-N-dinaphthalen-2-yl-5-N,19-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,8,16,19-tetramine (PubChem CID 170936582) has the molecular formula C62H53BN6 and a molecular weight of 892.96 g/mol. Its IUPAC name is 8-N,8-N,16-N,16-N-tetraethyl-5-N,19-N-dinaphthalen-2-yl-5-N,19-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,8,16,19-tetramine.

Molecular Properties

• Compound Name: 8-N,8-N,16-N,16-N-tetraethyl-5-N,19-N-dinaphthalen-2-yl-5-N,19-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,8,16,19-tetramine
• PubChem CID: 170936582
• Molecular Formula: C62H53BN6
• Molecular Weight: 892.96 g/mol
• Exact Mass: 892.44
• IUPAC Name: 8-N,8-N,16-N,16-N-tetraethyl-5-N,19-N-dinaphthalen-2-yl-5-N,19-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,8,16,19-tetramine
• SMILES: CCN(CC)c1cc2c(N(c3ccccc3)c3ccc4ccccc4c3)ccc3c2n1-c1cccc2c1B3c1ccc(N(c3ccccc3)c3ccc4ccccc4c3)c3cc(N(CC)CC)n-2c13
• InChI: InChI=1S/C62H53BN6/c1-5-64(6-2)58-40-50-54(66(46-24-11-9-12-25-46)48-32-30-42-20-15-17-22-44(42)38-48)36-34-52-61(50)68(58)56-28-19-29-57-60(56)63(52)53-35-37-55(51-41-59(65(7-3)8-4)69(57)62(51)53)67(47-26-13-10-14-27-47)49-33-31-43-21-16-18-23-45(43)39-49/h9-41H,5-8H2,1-4H3
• InChIKey: LQCGIBCHLMOKAF-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 22.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.96
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-N,8-N,16-N,16-N-tetraethyl-5-N,19-N-dinaphthalen-2-yl-5-N,19-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,8,16,19-tetramine?

The IUPAC name of 8-N,8-N,16-N,16-N-tetraethyl-5-N,19-N-dinaphthalen-2-yl-5-N,19-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,8,16,19-tetramine (CID 170936582) is 8-N,8-N,16-N,16-N-tetraethyl-5-N,19-N-dinaphthalen-2-yl-5-N,19-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,8,16,19-tetramine.

What is the SMILES notation for 8-N,8-N,16-N,16-N-tetraethyl-5-N,19-N-dinaphthalen-2-yl-5-N,19-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,8,16,19-tetramine?

The canonical SMILES for 8-N,8-N,16-N,16-N-tetraethyl-5-N,19-N-dinaphthalen-2-yl-5-N,19-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,8,16,19-tetramine is CCN(CC)c1cc2c(N(c3ccccc3)c3ccc4ccccc4c3)ccc3c2n1-c1cccc2c1B3c1ccc(N(c3ccccc3)c3ccc4ccccc4c3)c3cc(N(CC)CC)n-2c13.

What is the InChIKey of 8-N,8-N,16-N,16-N-tetraethyl-5-N,19-N-dinaphthalen-2-yl-5-N,19-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,8,16,19-tetramine?

The InChIKey is LQCGIBCHLMOKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H53BN6/c1-5-64(6-2)58-40-50-54(66(46-24-11-9-12-25-46)48-32-30-42-20-15-17-22-44(42)38-48)36-34-52-61(50)68(58)56-28-19-29-57-60(56)63(52)53-35-37-55(51-41-59(65(7-3)8-4)69(57)62(51)53)67(47-26-13-10-14-27-47)49-33-31-43-21-16-18-23-45(43)39-49/h9-41H,5-8H2,1-4H3.

What are the key properties of 8-N,8-N,16-N,16-N-tetraethyl-5-N,19-N-dinaphthalen-2-yl-5-N,19-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,8,16,19-tetramine?

8-N,8-N,16-N,16-N-tetraethyl-5-N,19-N-dinaphthalen-2-yl-5-N,19-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,8,16,19-tetramine has a molecular weight of 892.96 g/mol, XLogP of 13.66, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N,8-N,16-N,16-N-tetraethyl-5-N,19-N-dinaphthalen-2-yl-5-N,19-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,8,16,19-tetramine is sourced from PubChem (CID 170936582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).