6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile

C53H31N3O2 — CID 122579016

IUPAC6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile
SMILESN#Cc1cc2ccc3c(N(c4ccccc4)c4cccc5c4oc4ccccc45)cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C53H31N3O2/c54-32-33-29-34-25-27-42-46(55(36-13-3-1-4-14-36)44-21-11-19-40-38-17-7-9-23-48(38)57-52(40)44)31-47(43-28-26-35(30-33)50(34)51(42)43)56(37-15-5-2-6-16-37)45-22-12-20-41-39-18-8-10-24-49(39)58-53(41)45/h1-31H
InChIKeyCAXORUDOFRIBPR-UHFFFAOYSA-N
MW741.85 g/mol
LogP15.19
Rot. Bonds6

About 6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile

6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile (PubChem CID 122579016) has the molecular formula C53H31N3O2 and a molecular weight of 741.85 g/mol. Its IUPAC name is 6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile.

Molecular Properties

Compound Name6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile
PubChem CID122579016
Molecular FormulaC53H31N3O2
Molecular Weight741.85 g/mol
Exact Mass741.24
IUPAC Name6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile
SMILESN#Cc1cc2ccc3c(N(c4ccccc4)c4cccc5c4oc4ccccc45)cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C53H31N3O2/c54-32-33-29-34-25-27-42-46(55(36-13-3-1-4-14-36)44-21-11-19-40-38-17-7-9-23-48(38)57-52(40)44)31-47(43-28-26-35(30-33)50(34)51(42)43)56(37-15-5-2-6-16-37)45-22-12-20-41-39-18-8-10-24-49(39)58-53(41)45/h1-31H
InChIKeyCAXORUDOFRIBPR-UHFFFAOYSA-N
XLogP15.19
TPSA56.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.85
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile 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-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile
CID 129082360
4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-diphenylpyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile
CID 166788491
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
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 162003891
N-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 167411494
7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine
CID 122578917
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
4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 159445590
6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-diphenyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene-6,18-diamine
CID 162475564
N-dibenzofuran-4-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]dibenzofuran-4-amine
CID 71126744
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

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile?
The IUPAC name of 6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile (CID 122579016) is 6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile.
What is the SMILES notation for 6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile?
The canonical SMILES for 6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile is N#Cc1cc2ccc3c(N(c4ccccc4)c4cccc5c4oc4ccccc45)cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34.
What is the InChIKey of 6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile?
The InChIKey is CAXORUDOFRIBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3O2/c54-32-33-29-34-25-27-42-46(55(36-13-3-1-4-14-36)44-21-11-19-40-38-17-7-9-23-48(38)57-52(40)44)31-47(43-28-26-35(30-33)50(34)51(42)43)56(37-15-5-2-6-16-37)45-22-12-20-41-39-18-8-10-24-49(39)58-53(41)45/h1-31H.
What are the key properties of 6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile?
6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile has a molecular weight of 741.85 g/mol, XLogP of 15.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile is sourced from PubChem (CID 122579016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).