4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-diphenylpyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile

C66H38N4O2 — CID 166788491

IUPAC4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-diphenylpyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile
SMILESN#Cc1ccc(N(c2cc(-c3ccccc3)c3ccc4c(N(c5ccc(C#N)cc5)c5cccc6c5oc5ccccc56)cc(-c5ccccc5)c5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C66H38N4O2/c67-39-41-25-29-45(30-26-41)69(57-21-11-19-51-47-17-7-9-23-61(47)71-65(51)57)59-37-55(43-13-3-1-4-14-43)49-33-35-54-60(38-56(44-15-5-2-6-16-44)50-34-36-53(59)63(49)64(50)54)70(46-31-27-42(40-68)28-32-46)58-22-12-20-52-48-18-8-10-24-62(48)72-66(52)58/h1-38H
InChIKeyKKZHJIZVOJNGLC-UHFFFAOYSA-N
MW919.06 g/mol
LogP18.40
Rot. Bonds8

About 4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-diphenylpyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile

4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-diphenylpyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile (PubChem CID 166788491) has the molecular formula C66H38N4O2 and a molecular weight of 919.06 g/mol. Its IUPAC name is 4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-diphenylpyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-diphenylpyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile
PubChem CID166788491
Molecular FormulaC66H38N4O2
Molecular Weight919.06 g/mol
Exact Mass918.30
IUPAC Name4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-diphenylpyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile
SMILESN#Cc1ccc(N(c2cc(-c3ccccc3)c3ccc4c(N(c5ccc(C#N)cc5)c5cccc6c5oc5ccccc56)cc(-c5ccccc5)c5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C66H38N4O2/c67-39-41-25-29-45(30-26-41)69(57-21-11-19-51-47-17-7-9-23-61(47)71-65(51)57)59-37-55(43-13-3-1-4-14-43)49-33-35-54-60(38-56(44-15-5-2-6-16-44)50-34-36-53(59)63(49)64(50)54)70(46-31-27-42(40-68)28-32-46)58-22-12-20-52-48-18-8-10-24-62(48)72-66(52)58/h1-38H
InChIKeyKKZHJIZVOJNGLC-UHFFFAOYSA-N
XLogP18.40
TPSA80.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.06
LogP ≤ 518.40
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

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 162003891
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluorophenyl)-3,8-diphenylpyrene-1,6-diamine
CID 161326103
6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile
CID 122579016
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methyl-3-phenylphenyl)-3,8-diphenylpyrene-1,6-diamine
CID 159400063
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
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methylnaphthalen-1-yl)-3,8-diphenylpyrene-1,6-diamine
CID 159400062
N-dibenzofuran-4-yl-N,5-bis(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 167403132
4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile
CID 129082360
4-[4-(4-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]benzonitrile
CID 169061620
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
N-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-6-phenyldibenzofuran-4-amine
CID 167397842
N-[4-(3-phenyldibenzofuran-2-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 168805436

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-diphenylpyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile?
The IUPAC name of 4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-diphenylpyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile (CID 166788491) is 4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-diphenylpyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile.
What is the SMILES notation for 4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-diphenylpyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile?
The canonical SMILES for 4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-diphenylpyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile is N#Cc1ccc(N(c2cc(-c3ccccc3)c3ccc4c(N(c5ccc(C#N)cc5)c5cccc6c5oc5ccccc56)cc(-c5ccccc5)c5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of 4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-diphenylpyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile?
The InChIKey is KKZHJIZVOJNGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38N4O2/c67-39-41-25-29-45(30-26-41)69(57-21-11-19-51-47-17-7-9-23-61(47)71-65(51)57)59-37-55(43-13-3-1-4-14-43)49-33-35-54-60(38-56(44-15-5-2-6-16-44)50-34-36-53(59)63(49)64(50)54)70(46-31-27-42(40-68)28-32-46)58-22-12-20-52-48-18-8-10-24-62(48)72-66(52)58/h1-38H.
What are the key properties of 4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-diphenylpyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile?
4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-diphenylpyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile has a molecular weight of 919.06 g/mol, XLogP of 18.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-diphenylpyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile is sourced from PubChem (CID 166788491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).