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

C51H33N5 — CID 122466269

IUPAC3-[14-[3,5-bis(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(-c3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3)c3c(n2)-c2cccc4cccc-3c24)c1
InChIInChI=1S/C51H33N5/c52-34-35-16-13-19-37(30-35)51-53-49(48-45-28-14-17-36-18-15-29-46(47(36)45)50(48)54-51)38-31-43(55(39-20-5-1-6-21-39)40-22-7-2-8-23-40)33-44(32-38)56(41-24-9-3-10-25-41)42-26-11-4-12-27-42/h1-33H
InChIKeyYRLTXEUQRHYIRY-UHFFFAOYSA-N
MW715.86 g/mol
LogP13.42
Rot. Bonds8

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

3-[14-[3,5-bis(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]benzonitrile (PubChem CID 122466269) has the molecular formula C51H33N5 and a molecular weight of 715.86 g/mol. Its IUPAC name is 3-[14-[3,5-bis(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]benzonitrile.

Molecular Properties

Compound Name3-[14-[3,5-bis(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]benzonitrile
PubChem CID122466269
Molecular FormulaC51H33N5
Molecular Weight715.86 g/mol
Exact Mass715.27
IUPAC Name3-[14-[3,5-bis(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(-c3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3)c3c(n2)-c2cccc4cccc-3c24)c1
InChIInChI=1S/C51H33N5/c52-34-35-16-13-19-37(30-35)51-53-49(48-45-28-14-17-36-18-15-29-46(47(36)45)50(48)54-51)38-31-43(55(39-20-5-1-6-21-39)40-22-7-2-8-23-40)33-44(32-38)56(41-24-9-3-10-25-41)42-26-11-4-12-27-42/h1-33H
InChIKeyYRLTXEUQRHYIRY-UHFFFAOYSA-N
XLogP13.42
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.86
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[14-[3,5-bis(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]benzonitrile with MolForge

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Related Compounds

4-[14-[3,5-bis(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]benzonitrile
CID 122466280
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
3-(7,9,10-triphenylfluoranthen-8-yl)benzonitrile
CID 166868424
3-[12-[3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-14-yl]benzonitrile
CID 122467409
3-[2,3-bis[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzonitrile
CID 170214886
3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 134317886
3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 169297169
3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile
CID 88569831
12-[3-(10-anthracen-2-ylanthracen-9-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 122466508
3-[4-[4-(2-naphthalen-2-yl-3-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 169297144
3-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile
CID 165376062
3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 146362302

Frequently Asked Questions

What is the IUPAC name of 3-[14-[3,5-bis(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]benzonitrile?
The IUPAC name of 3-[14-[3,5-bis(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]benzonitrile (CID 122466269) is 3-[14-[3,5-bis(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]benzonitrile.
What is the SMILES notation for 3-[14-[3,5-bis(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]benzonitrile?
The canonical SMILES for 3-[14-[3,5-bis(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]benzonitrile is N#Cc1cccc(-c2nc(-c3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3)c3c(n2)-c2cccc4cccc-3c24)c1.
What is the InChIKey of 3-[14-[3,5-bis(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]benzonitrile?
The InChIKey is YRLTXEUQRHYIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N5/c52-34-35-16-13-19-37(30-35)51-53-49(48-45-28-14-17-36-18-15-29-46(47(36)45)50(48)54-51)38-31-43(55(39-20-5-1-6-21-39)40-22-7-2-8-23-40)33-44(32-38)56(41-24-9-3-10-25-41)42-26-11-4-12-27-42/h1-33H.
What are the key properties of 3-[14-[3,5-bis(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]benzonitrile?
3-[14-[3,5-bis(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]benzonitrile has a molecular weight of 715.86 g/mol, XLogP of 13.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[14-[3,5-bis(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]benzonitrile is sourced from PubChem (CID 122466269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).