N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-14-yl]aniline

C50H34N4 — CID 122466274

About N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-14-yl]aniline

N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-14-yl]aniline (PubChem CID 122466274) has the molecular formula C50H34N4 and a molecular weight of 690.85 g/mol. Its IUPAC name is N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-14-yl]aniline.

Molecular Properties

• Compound Name: N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-14-yl]aniline
• PubChem CID: 122466274
• Molecular Formula: C50H34N4
• Molecular Weight: 690.85 g/mol
• Exact Mass: 690.28
• IUPAC Name: N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-14-yl]aniline
• SMILES: c1ccc(N(c2ccccc2)c2ccc(-c3nc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4c(n3)-c3cccc5cccc-4c35)cc2)cc1
• InChI: InChI=1S/C50H34N4/c1-5-17-38(18-6-1)53(39-19-7-2-8-20-39)42-31-27-36(28-32-42)48-47-44-25-13-15-35-16-14-26-45(46(35)44)49(47)52-50(51-48)37-29-33-43(34-30-37)54(40-21-9-3-10-22-40)41-23-11-4-12-24-41/h1-34H
• InChIKey: QKWYYIJKSXZSPH-UHFFFAOYSA-N
• XLogP: 13.55
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.85
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-14-yl]aniline?

The IUPAC name of N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-14-yl]aniline (CID 122466274) is N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-14-yl]aniline.

What is the SMILES notation for N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-14-yl]aniline?

The canonical SMILES for N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-14-yl]aniline is c1ccc(N(c2ccccc2)c2ccc(-c3nc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4c(n3)-c3cccc5cccc-4c35)cc2)cc1.

What is the InChIKey of N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-14-yl]aniline?

The InChIKey is QKWYYIJKSXZSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4/c1-5-17-38(18-6-1)53(39-19-7-2-8-20-39)42-31-27-36(28-32-42)48-47-44-25-13-15-35-16-14-26-45(46(35)44)49(47)52-50(51-48)37-29-33-43(34-30-37)54(40-21-9-3-10-22-40)41-23-11-4-12-24-41/h1-34H.

What are the key properties of N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-14-yl]aniline?

N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-14-yl]aniline has a molecular weight of 690.85 g/mol, XLogP of 13.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-14-yl]aniline is sourced from PubChem (CID 122466274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).