6-N,6-N,12-N-triphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine

C52H36N2O — CID 168855927

About 6-N,6-N,12-N-triphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine

6-N,6-N,12-N-triphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine (PubChem CID 168855927) has the molecular formula C52H36N2O and a molecular weight of 704.87 g/mol. Its IUPAC name is 6-N,6-N,12-N-triphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine.

Molecular Properties

• Compound Name: 6-N,6-N,12-N-triphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine
• PubChem CID: 168855927
• Molecular Formula: C52H36N2O
• Molecular Weight: 704.87 g/mol
• Exact Mass: 704.28
• IUPAC Name: 6-N,6-N,12-N-triphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine
• SMILES: c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c6c(cccc46)-c4cccc(N(c6ccccc6)c6ccccc6)c4O5)cc3)cc2)cc1
• InChI: InChI=1S/C52H36N2O/c1-5-15-37(16-6-1)38-27-29-39(30-28-38)40-31-33-44(34-32-40)53(41-17-7-2-8-18-41)48-35-36-50-51-45(23-13-25-47(48)51)46-24-14-26-49(52(46)55-50)54(42-19-9-3-10-20-42)43-21-11-4-12-22-43/h1-36H
• InChIKey: PQQJXHXDBJBLOH-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.87
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-N,6-N,12-N-triphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine?

The IUPAC name of 6-N,6-N,12-N-triphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine (CID 168855927) is 6-N,6-N,12-N-triphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine.

What is the SMILES notation for 6-N,6-N,12-N-triphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine?

The canonical SMILES for 6-N,6-N,12-N-triphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine is c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c6c(cccc46)-c4cccc(N(c6ccccc6)c6ccccc6)c4O5)cc3)cc2)cc1.

What is the InChIKey of 6-N,6-N,12-N-triphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine?

The InChIKey is PQQJXHXDBJBLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2O/c1-5-15-37(16-6-1)38-27-29-39(30-28-38)40-31-33-44(34-32-40)53(41-17-7-2-8-18-41)48-35-36-50-51-45(23-13-25-47(48)51)46-24-14-26-49(52(46)55-50)54(42-19-9-3-10-20-42)43-21-11-4-12-22-43/h1-36H.

What are the key properties of 6-N,6-N,12-N-triphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine?

6-N,6-N,12-N-triphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine has a molecular weight of 704.87 g/mol, XLogP of 14.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,6-N,12-N-triphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine is sourced from PubChem (CID 168855927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).