4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile

C54H30N4O2 — CID 129082360

IUPAC4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile
SMILESN#Cc1ccc(N(c2cc3ccc4cc(N(c5ccc(C#N)cc5)c5cccc6c5oc5ccccc56)cc5ccc(c2)c3c45)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C54H30N4O2/c55-31-33-15-23-39(24-16-33)57(47-11-5-9-45-43-7-1-3-13-49(43)59-53(45)47)41-27-35-19-21-37-29-42(30-38-22-20-36(28-41)51(35)52(37)38)58(40-25-17-34(32-56)18-26-40)48-12-6-10-46-44-8-2-4-14-50(44)60-54(46)48/h1-30H
InChIKeyNMODHBVTXPTGEQ-UHFFFAOYSA-N
MW766.86 g/mol
LogP15.07
Rot. Bonds6

About 4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile

4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile (PubChem CID 129082360) has the molecular formula C54H30N4O2 and a molecular weight of 766.86 g/mol. Its IUPAC name is 4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile.

Molecular Properties

Compound Name4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile
PubChem CID129082360
Molecular FormulaC54H30N4O2
Molecular Weight766.86 g/mol
Exact Mass766.24
IUPAC Name4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile
SMILESN#Cc1ccc(N(c2cc3ccc4cc(N(c5ccc(C#N)cc5)c5cccc6c5oc5ccccc56)cc5ccc(c2)c3c45)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C54H30N4O2/c55-31-33-15-23-39(24-16-33)57(47-11-5-9-45-43-7-1-3-13-49(43)59-53(45)47)41-27-35-19-21-37-29-42(30-38-22-20-36(28-41)51(35)52(37)38)58(40-25-17-34(32-56)18-26-40)48-12-6-10-46-44-8-2-4-14-50(44)60-54(46)48/h1-30H
InChIKeyNMODHBVTXPTGEQ-UHFFFAOYSA-N
XLogP15.07
TPSA80.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.86
LogP ≤ 515.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile with MolForge

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Related Compounds

2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine
CID 123387446
2-N,2-N,7-N,7-N-tetra(dibenzofuran-4-yl)pyrene-2,7-diamine
CID 123258916
4-[[18-(4-cyano-N-dibenzofuran-4-ylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-6-yl]-dibenzofuran-4-ylamino]benzonitrile
CID 90266440
6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile
CID 122579016
4-[16-(N-dibenzofuran-4-ylanilino)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]benzonitrile
CID 166033489
2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine
CID 129082361
N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-phenyldibenzofuran-4-amine
CID 167412634
4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-diphenylpyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile
CID 166788491
4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile
CID 90142430
9-N,25-N-di(dibenzofuran-4-yl)-9-N,25-N-diphenyl-14,20-dioxaoctacyclo[15.15.0.03,15.04,13.06,11.019,31.021,30.023,28]dotriaconta-1,3(15),4(13),5,7,9,11,16,18,21(30),22,24,26,28,31-pentadecaene-9,25-diamine
CID 146497471
2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(9,9-dimethylfluoren-2-yl)pyrene-2,7-diamine
CID 123226555
4-[4-(4-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]benzonitrile
CID 169061620

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile?
The IUPAC name of 4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile (CID 129082360) is 4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile.
What is the SMILES notation for 4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile?
The canonical SMILES for 4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile is N#Cc1ccc(N(c2cc3ccc4cc(N(c5ccc(C#N)cc5)c5cccc6c5oc5ccccc56)cc5ccc(c2)c3c45)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of 4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile?
The InChIKey is NMODHBVTXPTGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N4O2/c55-31-33-15-23-39(24-16-33)57(47-11-5-9-45-43-7-1-3-13-49(43)59-53(45)47)41-27-35-19-21-37-29-42(30-38-22-20-36(28-41)51(35)52(37)38)58(40-25-17-34(32-56)18-26-40)48-12-6-10-46-44-8-2-4-14-50(44)60-54(46)48/h1-30H.
What are the key properties of 4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile?
4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile has a molecular weight of 766.86 g/mol, XLogP of 15.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile is sourced from PubChem (CID 129082360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).