4-N,4-N,11-N,11-N-tetrakis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,11-diamine

C64H44N2O — CID 166900445

About 4-N,4-N,11-N,11-N-tetrakis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,11-diamine

4-N,4-N,11-N,11-N-tetrakis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,11-diamine (PubChem CID 166900445) has the molecular formula C64H44N2O and a molecular weight of 857.07 g/mol. Its IUPAC name is 4-N,4-N,11-N,11-N-tetrakis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,11-diamine.

Molecular Properties

• Compound Name: 4-N,4-N,11-N,11-N-tetrakis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,11-diamine
• PubChem CID: 166900445
• Molecular Formula: C64H44N2O
• Molecular Weight: 857.07 g/mol
• Exact Mass: 856.35
• IUPAC Name: 4-N,4-N,11-N,11-N-tetrakis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,11-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)-c3cccc5cc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)cc(c35)O4)cc2)cc1
• InChI: InChI=1S/C64H44N2O/c1-5-14-45(15-6-1)49-24-32-54(33-25-49)65(55-34-26-50(27-35-55)46-16-7-2-8-17-46)58-40-41-62-61(43-58)60-23-13-22-53-42-59(44-63(67-62)64(53)60)66(56-36-28-51(29-37-56)47-18-9-3-10-19-47)57-38-30-52(31-39-57)48-20-11-4-12-21-48/h1-44H
• InChIKey: PJLNWFZXQRKLKM-UHFFFAOYSA-N
• XLogP: 18.22
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.07
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N,11-N,11-N-tetrakis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,11-diamine?

The IUPAC name of 4-N,4-N,11-N,11-N-tetrakis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,11-diamine (CID 166900445) is 4-N,4-N,11-N,11-N-tetrakis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,11-diamine.

What is the SMILES notation for 4-N,4-N,11-N,11-N-tetrakis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,11-diamine?

The canonical SMILES for 4-N,4-N,11-N,11-N-tetrakis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,11-diamine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)-c3cccc5cc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)cc(c35)O4)cc2)cc1.

What is the InChIKey of 4-N,4-N,11-N,11-N-tetrakis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,11-diamine?

The InChIKey is PJLNWFZXQRKLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N2O/c1-5-14-45(15-6-1)49-24-32-54(33-25-49)65(55-34-26-50(27-35-55)46-16-7-2-8-17-46)58-40-41-62-61(43-58)60-23-13-22-53-42-59(44-63(67-62)64(53)60)66(56-36-28-51(29-37-56)47-18-9-3-10-19-47)57-38-30-52(31-39-57)48-20-11-4-12-21-48/h1-44H.

What are the key properties of 4-N,4-N,11-N,11-N-tetrakis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,11-diamine?

4-N,4-N,11-N,11-N-tetrakis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,11-diamine has a molecular weight of 857.07 g/mol, XLogP of 18.22, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,4-N,11-N,11-N-tetrakis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,11-diamine is sourced from PubChem (CID 166900445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).