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

C52H28N6S2 — CID 155655744

IUPAC4-[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
SMILES[C-]#[N+]c1ccc(N(c2cc3ncc4cc(N(c5ccc(C#N)cc5)c5ccc6c(c5)sc5ccccc56)cc5cnc(c2)c3c45)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C52H28N6S2/c1-54-34-12-16-36(17-13-34)58(38-19-21-44-42-7-3-5-9-48(42)60-50(44)27-38)40-24-45-52-46(25-40)56-30-33-23-39(22-32(29-55-45)51(33)52)57(35-14-10-31(28-53)11-15-35)37-18-20-43-41-6-2-4-8-47(41)59-49(43)26-37/h2-27,29-30H
InChIKeyQAIVDVNVBVZVJB-UHFFFAOYSA-N
MW800.97 g/mol
LogP15.47
Rot. Bonds6

About 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

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 (PubChem CID 155655744) has the molecular formula C52H28N6S2 and a molecular weight of 800.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID155655744
Molecular FormulaC52H28N6S2
Molecular Weight800.97 g/mol
Exact Mass800.18
IUPAC Name4-[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
SMILES[C-]#[N+]c1ccc(N(c2cc3ncc4cc(N(c5ccc(C#N)cc5)c5ccc6c(c5)sc5ccccc56)cc5cnc(c2)c3c45)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C52H28N6S2/c1-54-34-12-16-36(17-13-34)58(38-19-21-44-42-7-3-5-9-48(42)60-50(44)27-38)40-24-45-52-46(25-40)56-30-33-23-39(22-32(29-55-45)51(33)52)57(35-14-10-31(28-53)11-15-35)37-18-20-43-41-6-2-4-8-47(41)59-49(43)26-37/h2-27,29-30H
InChIKeyQAIVDVNVBVZVJB-UHFFFAOYSA-N
XLogP15.47
TPSA60.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.97
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[7-[4-(1,3-benzothiazol-2-yl)-N-(4-isocyanophenyl)anilino]phenanthren-2-yl]-dibenzothiophen-2-ylamino]benzonitrile
CID 171736392
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
4-(N-naphtho[2,1-b][1]benzothiol-9-ylanilino)benzonitrile
CID 90266675
4-(N-[23-(N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile
CID 155644742
4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile
CID 140926325
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437
4-[dibenzothiophen-2-yl-[6-(N-dibenzothiophen-2-yl-4-isocyano-2-phenylanilino)pyren-1-yl]amino]-3-phenylbenzonitrile
CID 140882488
6-N,18-N-diphenyl-6-N,18-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;4-(N-[18-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)benzonitrile
CID 157427097
4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile
CID 155644962
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
4-(N-[3-(4-cyano-N-(4-cyanophenyl)anilino)-5-phenylbenzo[b]carbazol-8-yl]-4-isocyanoanilino)benzonitrile
CID 156626050
4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
CID 58050641

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc(N(c2cc3ncc4cc(N(c5ccc(C#N)cc5)c5ccc6c(c5)sc5ccccc56)cc5cnc(c2)c3c45)c2ccc3c(c2)sc2ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is QAIVDVNVBVZVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28N6S2/c1-54-34-12-16-36(17-13-34)58(38-19-21-44-42-7-3-5-9-48(42)60-50(44)27-38)40-24-45-52-46(25-40)56-30-33-23-39(22-32(29-55-45)51(33)52)57(35-14-10-31(28-53)11-15-35)37-18-20-43-41-6-2-4-8-47(41)59-49(43)26-37/h2-27,29-30H.
What are the key properties of 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?
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 has a molecular weight of 800.97 g/mol, XLogP of 15.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155655744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).