2,7-bis(N-dibenzofuran-4-yl-2-methylanilino)pyrene-1,6-dicarbonitrile

C56H34N4O2 — CID 90057595

IUPAC2,7-bis(N-dibenzofuran-4-yl-2-methylanilino)pyrene-1,6-dicarbonitrile
SMILESCc1ccccc1N(c1cc2ccc3c(C#N)c(N(c4ccccc4C)c4cccc5c4oc4ccccc45)cc4ccc(c1C#N)c2c43)c1cccc2c1oc1ccccc12
InChIInChI=1S/C56H34N4O2/c1-33-13-3-7-19-45(33)59(47-21-11-17-41-37-15-5-9-23-51(37)61-55(41)47)49-29-35-25-28-40-44(32-58)50(30-36-26-27-39(43(49)31-57)53(35)54(36)40)60(46-20-8-4-14-34(46)2)48-22-12-18-42-38-16-6-10-24-52(38)62-56(42)48/h3-30H,1-2H3
InChIKeyGTRXGYJYSSBYGO-UHFFFAOYSA-N
MW794.91 g/mol
LogP15.68
Rot. Bonds6

About 2,7-bis(N-dibenzofuran-4-yl-2-methylanilino)pyrene-1,6-dicarbonitrile

2,7-bis(N-dibenzofuran-4-yl-2-methylanilino)pyrene-1,6-dicarbonitrile (PubChem CID 90057595) has the molecular formula C56H34N4O2 and a molecular weight of 794.91 g/mol. Its IUPAC name is 2,7-bis(N-dibenzofuran-4-yl-2-methylanilino)pyrene-1,6-dicarbonitrile.

Molecular Properties

Compound Name2,7-bis(N-dibenzofuran-4-yl-2-methylanilino)pyrene-1,6-dicarbonitrile
PubChem CID90057595
Molecular FormulaC56H34N4O2
Molecular Weight794.91 g/mol
Exact Mass794.27
IUPAC Name2,7-bis(N-dibenzofuran-4-yl-2-methylanilino)pyrene-1,6-dicarbonitrile
SMILESCc1ccccc1N(c1cc2ccc3c(C#N)c(N(c4ccccc4C)c4cccc5c4oc4ccccc45)cc4ccc(c1C#N)c2c43)c1cccc2c1oc1ccccc12
InChIInChI=1S/C56H34N4O2/c1-33-13-3-7-19-45(33)59(47-21-11-17-41-37-15-5-9-23-51(37)61-55(41)47)49-29-35-25-28-40-44(32-58)50(30-36-26-27-39(43(49)31-57)53(35)54(36)40)60(46-20-8-4-14-34(46)2)48-22-12-18-42-38-16-6-10-24-52(38)62-56(42)48/h3-30H,1-2H3
InChIKeyGTRXGYJYSSBYGO-UHFFFAOYSA-N
XLogP15.68
TPSA80.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.91
LogP ≤ 515.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine
CID 122578909
9,23-bis(N-dibenzofuran-4-yl-2-methylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile
CID 155360008
1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-dimethylphenyl)-7-methylpyrene-1,3-diamine
CID 122578846
4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile
CID 129082360
12,12-ditert-butyl-7-N,17-N-di(dibenzofuran-4-yl)-7-N,17-N-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-7,17-diamine
CID 90140243
2-N,2-N,7-N,7-N-tetra(dibenzofuran-4-yl)pyrene-2,7-diamine
CID 123258916
6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile
CID 122579016
N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine
CID 176881413
N,N-di(dibenzofuran-4-yl)naphtho[1,2-b][1]benzofuran-10-amine
CID 168804104
1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-phenylphenyl)pyrene-1,5-diamine
CID 140901981
N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine
CID 58461843
6-N-dibenzofuran-4-yl-1-N-(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane
CID 144918751

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(N-dibenzofuran-4-yl-2-methylanilino)pyrene-1,6-dicarbonitrile?
The IUPAC name of 2,7-bis(N-dibenzofuran-4-yl-2-methylanilino)pyrene-1,6-dicarbonitrile (CID 90057595) is 2,7-bis(N-dibenzofuran-4-yl-2-methylanilino)pyrene-1,6-dicarbonitrile.
What is the SMILES notation for 2,7-bis(N-dibenzofuran-4-yl-2-methylanilino)pyrene-1,6-dicarbonitrile?
The canonical SMILES for 2,7-bis(N-dibenzofuran-4-yl-2-methylanilino)pyrene-1,6-dicarbonitrile is Cc1ccccc1N(c1cc2ccc3c(C#N)c(N(c4ccccc4C)c4cccc5c4oc4ccccc45)cc4ccc(c1C#N)c2c43)c1cccc2c1oc1ccccc12.
What is the InChIKey of 2,7-bis(N-dibenzofuran-4-yl-2-methylanilino)pyrene-1,6-dicarbonitrile?
The InChIKey is GTRXGYJYSSBYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4O2/c1-33-13-3-7-19-45(33)59(47-21-11-17-41-37-15-5-9-23-51(37)61-55(41)47)49-29-35-25-28-40-44(32-58)50(30-36-26-27-39(43(49)31-57)53(35)54(36)40)60(46-20-8-4-14-34(46)2)48-22-12-18-42-38-16-6-10-24-52(38)62-56(42)48/h3-30H,1-2H3.
What are the key properties of 2,7-bis(N-dibenzofuran-4-yl-2-methylanilino)pyrene-1,6-dicarbonitrile?
2,7-bis(N-dibenzofuran-4-yl-2-methylanilino)pyrene-1,6-dicarbonitrile has a molecular weight of 794.91 g/mol, XLogP of 15.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(N-dibenzofuran-4-yl-2-methylanilino)pyrene-1,6-dicarbonitrile is sourced from PubChem (CID 90057595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).