4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile

C40H24N6 — CID 155600058

IUPAC4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccc(C#N)cc2)c2cc3cnc4cc(N(c5ccccc5)c5ccccc5)cc5cnc(c2)c3c54)cc1
InChIInChI=1S/C40H24N6/c41-23-27-11-15-33(16-12-27)46(34-17-13-28(24-42)14-18-34)36-20-30-26-43-37-21-35(19-29-25-44-38(22-36)40(30)39(29)37)45(31-7-3-1-4-8-31)32-9-5-2-6-10-32/h1-22,25-26H
InChIKeyYNDWPTUMTXBVCS-UHFFFAOYSA-N
MW588.67 g/mol
LogP10.06
Rot. Bonds6

About 4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile

4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile (PubChem CID 155600058) has the molecular formula C40H24N6 and a molecular weight of 588.67 g/mol. Its IUPAC name is 4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile.

Molecular Properties

Compound Name4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile
PubChem CID155600058
Molecular FormulaC40H24N6
Molecular Weight588.67 g/mol
Exact Mass588.21
IUPAC Name4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccc(C#N)cc2)c2cc3cnc4cc(N(c5ccccc5)c5ccccc5)cc5cnc(c2)c3c54)cc1
InChIInChI=1S/C40H24N6/c41-23-27-11-15-33(16-12-27)46(34-17-13-28(24-42)14-18-34)36-20-30-26-43-37-21-35(19-29-25-44-38(22-36)40(30)39(29)37)45(31-7-3-1-4-8-31)32-9-5-2-6-10-32/h1-22,25-26H
InChIKeyYNDWPTUMTXBVCS-UHFFFAOYSA-N
XLogP10.06
TPSA79.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile with MolForge

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Related Compounds

6-N,13-N-diphenyl-6-N,13-N-bis[4-(N-phenylanilino)phenyl]-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene-6,13-diamine
CID 155448302
4-[dibenzothiophen-3-yl-[13-(N-dibenzothiophen-3-yl-4-isocyanoanilino)-2,10-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaen-6-yl]amino]benzonitrile
CID 155655744
4-(N-(7-methylpyren-2-yl)anilino)benzonitrile
CID 90308046
4-[pyridin-3-yl(pyrimidin-5-yl)amino]benzonitrile
CID 90710426
4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile
CID 146497317
4-[N-naphthalen-2-yl-4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anilino]benzonitrile
CID 90837425
5,21-bis(N-phenylanilino)decacyclo[15.15.2.13,7.119,23.02,12.013,34.018,28.029,33.011,36.027,35]hexatriaconta-1(32),2(12),3(36),4,6,8,10,13(34),14,16,18(28),19(35),20,22,24,26,29(33),30-octadecaene-15,31-dicarbonitrile
CID 164933349
4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]-N-[4-[4-(4-cyanophenyl)phenyl]phenyl]anilino]phenyl]phenyl]benzonitrile
CID 122213213
4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile
CID 89061094
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
4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile
CID 122435879
N,N-bis[4-(4-fluorophenyl)phenyl]-4-(4-phenylphenyl)aniline;4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]benzonitrile
CID 158714904

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile?
The IUPAC name of 4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile (CID 155600058) is 4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile.
What is the SMILES notation for 4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile?
The canonical SMILES for 4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile is N#Cc1ccc(N(c2ccc(C#N)cc2)c2cc3cnc4cc(N(c5ccccc5)c5ccccc5)cc5cnc(c2)c3c54)cc1.
What is the InChIKey of 4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile?
The InChIKey is YNDWPTUMTXBVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6/c41-23-27-11-15-33(16-12-27)46(34-17-13-28(24-42)14-18-34)36-20-30-26-43-37-21-35(19-29-25-44-38(22-36)40(30)39(29)37)45(31-7-3-1-4-8-31)32-9-5-2-6-10-32/h1-22,25-26H.
What are the key properties of 4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile?
4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile has a molecular weight of 588.67 g/mol, XLogP of 10.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile is sourced from PubChem (CID 155600058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).