N,N-bis(3-naphthalen-1-ylphenyl)-3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)aniline

C54H35NO — CID 174306481

About N,N-bis(3-naphthalen-1-ylphenyl)-3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)aniline

N,N-bis(3-naphthalen-1-ylphenyl)-3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)aniline (PubChem CID 174306481) has the molecular formula C54H35NO and a molecular weight of 713.88 g/mol. Its IUPAC name is N,N-bis(3-naphthalen-1-ylphenyl)-3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)aniline.

Molecular Properties

• Compound Name: N,N-bis(3-naphthalen-1-ylphenyl)-3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)aniline
• PubChem CID: 174306481
• Molecular Formula: C54H35NO
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.27
• IUPAC Name: N,N-bis(3-naphthalen-1-ylphenyl)-3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)aniline
• SMILES: c1cc(-c2ccc3c(c2)-c2cccc4cccc(c24)O3)cc(N(c2cccc(-c3cccc4ccccc34)c2)c2cccc(-c3cccc4ccccc34)c2)c1
• InChI: InChI=1S/C54H35NO/c1-3-24-46-36(12-1)14-8-26-48(46)41-19-6-22-44(33-41)55(45-23-7-20-42(34-45)49-27-9-15-37-13-2-4-25-47(37)49)43-21-5-18-39(32-43)40-30-31-52-51(35-40)50-28-10-16-38-17-11-29-53(56-52)54(38)50/h1-35H
• InChIKey: UKDXWRYLVDTJME-UHFFFAOYSA-N
• XLogP: 15.39
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N,N-bis(3-naphthalen-1-ylphenyl)-3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)aniline (CID 174306481) is N,N-bis(3-naphthalen-1-ylphenyl)-3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)aniline.

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

The canonical SMILES for N,N-bis(3-naphthalen-1-ylphenyl)-3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)aniline is c1cc(-c2ccc3c(c2)-c2cccc4cccc(c24)O3)cc(N(c2cccc(-c3cccc4ccccc34)c2)c2cccc(-c3cccc4ccccc34)c2)c1.

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

The InChIKey is UKDXWRYLVDTJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35NO/c1-3-24-46-36(12-1)14-8-26-48(46)41-19-6-22-44(33-41)55(45-23-7-20-42(34-45)49-27-9-15-37-13-2-4-25-47(37)49)43-21-5-18-39(32-43)40-30-31-52-51(35-40)50-28-10-16-38-17-11-29-53(56-52)54(38)50/h1-35H.

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

N,N-bis(3-naphthalen-1-ylphenyl)-3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)aniline has a molecular weight of 713.88 g/mol, XLogP of 15.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(3-naphthalen-1-ylphenyl)-3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)aniline is sourced from PubChem (CID 174306481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).