N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine

C46H29NO2 — CID 122493236

About N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine

N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine (PubChem CID 122493236) has the molecular formula C46H29NO2 and a molecular weight of 627.74 g/mol. Its IUPAC name is N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine.

Molecular Properties

• Compound Name: N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
• PubChem CID: 122493236
• Molecular Formula: C46H29NO2
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.22
• IUPAC Name: N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)Oc4cccc6cccc-5c46)cc3)c3cccc4c3oc3ccccc34)cc2)cc1
• InChI: InChI=1S/C46H29NO2/c1-2-9-30(10-3-1)31-19-24-35(25-20-31)47(41-16-8-15-40-37-13-4-5-17-42(37)49-46(40)41)36-26-21-32(22-27-36)34-23-28-38-39-14-6-11-33-12-7-18-43(45(33)39)48-44(38)29-34/h1-29H
• InChIKey: QFMUVYOYKOCRPD-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 25.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine?

The IUPAC name of N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine (CID 122493236) is N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine.

What is the SMILES notation for N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine?

The canonical SMILES for N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)Oc4cccc6cccc-5c46)cc3)c3cccc4c3oc3ccccc34)cc2)cc1.

What is the InChIKey of N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine?

The InChIKey is QFMUVYOYKOCRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NO2/c1-2-9-30(10-3-1)31-19-24-35(25-20-31)47(41-16-8-15-40-37-13-4-5-17-42(37)49-46(40)41)36-26-21-32(22-27-36)34-23-28-38-39-14-6-11-33-12-7-18-43(45(33)39)48-44(38)29-34/h1-29H.

What are the key properties of N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine?

N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine has a molecular weight of 627.74 g/mol, XLogP of 13.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine is sourced from PubChem (CID 122493236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).