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

C51H33N5 — CID 122466280

IUPAC4-[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#Cc1ccc(-c2nc(-c3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3)c3c(n2)-c2cccc4cccc-3c24)cc1
InChIInChI=1S/C51H33N5/c52-34-35-27-29-37(30-28-35)51-53-49(48-45-25-13-15-36-16-14-26-46(47(36)45)50(48)54-51)38-31-43(55(39-17-5-1-6-18-39)40-19-7-2-8-20-40)33-44(32-38)56(41-21-9-3-10-22-41)42-23-11-4-12-24-42/h1-33H
InChIKeyPYXMRPDKKPXNAM-UHFFFAOYSA-N
MW715.86 g/mol
LogP13.42
Rot. Bonds8

About 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

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 (PubChem CID 122466280) has the molecular formula C51H33N5 and a molecular weight of 715.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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 CID122466280
Molecular FormulaC51H33N5
Molecular Weight715.86 g/mol
Exact Mass715.27
IUPAC Name4-[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#Cc1ccc(-c2nc(-c3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3)c3c(n2)-c2cccc4cccc-3c24)cc1
InChIInChI=1S/C51H33N5/c52-34-35-27-29-37(30-28-35)51-53-49(48-45-25-13-15-36-16-14-26-46(47(36)45)50(48)54-51)38-31-43(55(39-17-5-1-6-18-39)40-19-7-2-8-20-40)33-44(32-38)56(41-21-9-3-10-22-41)42-23-11-4-12-24-42/h1-33H
InChIKeyPYXMRPDKKPXNAM-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 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 with MolForge

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Related Compounds

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
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
4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 170214643
4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile
CID 118410686
3-(7,9,10-triphenylfluoranthen-8-yl)benzonitrile
CID 166868424
4-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 139525696
4-[3-(N-phenylanilino)naphthalen-2-yl]benzonitrile
CID 155133337
4-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]benzonitrile
CID 166868316
4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile
CID 122435879
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
3,6-bis[4-(N-phenylanilino)phenyl]pyrazine-2,5-dicarbonitrile
CID 140915776
4-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653679

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(-c2nc(-c3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3)c3c(n2)-c2cccc4cccc-3c24)cc1.
What is the InChIKey of 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?
The InChIKey is PYXMRPDKKPXNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N5/c52-34-35-27-29-37(30-28-35)51-53-49(48-45-25-13-15-36-16-14-26-46(47(36)45)50(48)54-51)38-31-43(55(39-17-5-1-6-18-39)40-19-7-2-8-20-40)33-44(32-38)56(41-21-9-3-10-22-41)42-23-11-4-12-24-42/h1-33H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 122466280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).