N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]aniline

C52H36N2O — CID 168855456

About N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]aniline

N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]aniline (PubChem CID 168855456) has the molecular formula C52H36N2O and a molecular weight of 704.87 g/mol. Its IUPAC name is N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]aniline.

Molecular Properties

• Compound Name: N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]aniline
• PubChem CID: 168855456
• Molecular Formula: C52H36N2O
• Molecular Weight: 704.87 g/mol
• Exact Mass: 704.28
• IUPAC Name: N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]aniline
• SMILES: c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)Oc3ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5cccc-4c35)cc2)cc1
• InChI: InChI=1S/C52H36N2O/c1-5-14-40(15-6-1)53(41-16-7-2-8-17-41)44-29-24-37(25-30-44)39-28-33-47-49-23-13-22-48-46(34-35-50(52(48)49)55-51(47)36-39)38-26-31-45(32-27-38)54(42-18-9-3-10-19-42)43-20-11-4-12-21-43/h1-36H
• InChIKey: JOTXJLLTKASTSQ-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 N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]aniline?

The IUPAC name of N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]aniline (CID 168855456) is N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]aniline.

What is the SMILES notation for N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]aniline?

The canonical SMILES for N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]aniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)Oc3ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5cccc-4c35)cc2)cc1.

What is the InChIKey of N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]aniline?

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

What are the key properties of N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]aniline?

N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]aniline 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 N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]aniline is sourced from PubChem (CID 168855456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).