4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)phenyl]-4-ethylanilino)pyren-1-yl]-4-ethylanilino)-5-(4-isocyanophenyl)phenyl]benzonitrile

C72H48N6 — CID 58322387

IUPAC4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)phenyl]-4-ethylanilino)pyren-1-yl]-4-ethylanilino)-5-(4-isocyanophenyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2cc(-c3ccc(C#N)cc3)cc(N(c3ccc(CC)cc3)c3ccc4ccc5c(N(c6ccc(CC)cc6)c6cc(-c7ccc(C#N)cc7)cc(-c7ccc([N+]#[C-])cc7)c6)ccc6ccc3c4c65)c2)cc1
InChIInChI=1S/C72H48N6/c1-5-47-11-31-63(32-12-47)77(65-41-57(51-15-7-49(45-73)8-16-51)39-59(43-65)53-19-27-61(75-3)28-20-53)69-37-25-55-24-36-68-70(38-26-56-23-35-67(69)71(55)72(56)68)78(64-33-13-48(6-2)14-34-64)66-42-58(52-17-9-50(46-74)10-18-52)40-60(44-66)54-21-29-62(76-4)30-22-54/h7-44H,5-6H2,1-2H3
InChIKeyPIUNDDFTTYJJRL-UHFFFAOYSA-N
MW997.22 g/mol
LogP20.16
Rot. Bonds12

About 4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)phenyl]-4-ethylanilino)pyren-1-yl]-4-ethylanilino)-5-(4-isocyanophenyl)phenyl]benzonitrile

4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)phenyl]-4-ethylanilino)pyren-1-yl]-4-ethylanilino)-5-(4-isocyanophenyl)phenyl]benzonitrile (PubChem CID 58322387) has the molecular formula C72H48N6 and a molecular weight of 997.22 g/mol. Its IUPAC name is 4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)phenyl]-4-ethylanilino)pyren-1-yl]-4-ethylanilino)-5-(4-isocyanophenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)phenyl]-4-ethylanilino)pyren-1-yl]-4-ethylanilino)-5-(4-isocyanophenyl)phenyl]benzonitrile
PubChem CID58322387
Molecular FormulaC72H48N6
Molecular Weight997.22 g/mol
Exact Mass996.39
IUPAC Name4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)phenyl]-4-ethylanilino)pyren-1-yl]-4-ethylanilino)-5-(4-isocyanophenyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2cc(-c3ccc(C#N)cc3)cc(N(c3ccc(CC)cc3)c3ccc4ccc5c(N(c6ccc(CC)cc6)c6cc(-c7ccc(C#N)cc7)cc(-c7ccc([N+]#[C-])cc7)c6)ccc6ccc3c4c65)c2)cc1
InChIInChI=1S/C72H48N6/c1-5-47-11-31-63(32-12-47)77(65-41-57(51-15-7-49(45-73)8-16-51)39-59(43-65)53-19-27-61(75-3)28-20-53)69-37-25-55-24-36-68-70(38-26-56-23-35-67(69)71(55)72(56)68)78(64-33-13-48(6-2)14-34-64)66-42-58(52-17-9-50(46-74)10-18-52)40-60(44-66)54-21-29-62(76-4)30-22-54/h7-44H,5-6H2,1-2H3
InChIKeyPIUNDDFTTYJJRL-UHFFFAOYSA-N
XLogP20.16
TPSA62.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.22
LogP ≤ 520.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile
CID 58322407
1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine;4-[N-[6-(N-[3,5-bis(2,6-difluorophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-3,5-bis(2,6-difluorophenyl)anilino]benzonitrile
CID 158076166
4-(N-[3,8-diethyl-6-(4-ethyl-N-(4-isocyanophenyl)anilino)pyren-1-yl]-4-ethylanilino)benzonitrile
CID 58050649
4-(N-[6-(N-(3,5-dimethylphenyl)-4-isocyanoanilino)-3,8-diethylpyren-1-yl]-3,5-dimethylanilino)benzonitrile
CID 58050664
4-[2-(4-cyanophenyl)-5-(N-[6-(N-[4-(4-cyanophenyl)-2-fluoro-5-(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-4-fluorophenyl]benzonitrile
CID 59357839
3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile
CID 159953318
N-(3,5-dipyridin-3-ylphenyl)-N-[4-[4-(N-pyren-2-yl-3,5-dipyridin-3-ylanilino)phenyl]phenyl]pyren-2-amine;4-[4-[4-(4-isocyano-N-pyren-2-ylanilino)phenyl]-N-pyren-2-ylanilino]benzonitrile;N-naphthalen-1-yl-N-[4-[4-[naphthalen-1-yl(pyren-2-yl)amino]phenyl]phenyl]pyren-2-amine;N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-pyren-2-ylanilino)phenyl]phenyl]pyren-2-amine
CID 158547799
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(4-ethylphenyl)pyrene-1,6-diamine
CID 58322228
4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile
CID 58050698
4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-phenylphenyl]-2,4-dimethylanilino)pyren-1-yl]-2,4-dimethylanilino)-5-phenylphenyl]benzonitrile
CID 88940070
4-[N-[6-(N-[2,4-difluoro-5-(3-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(3-methylphenyl)anilino]benzonitrile;4-[N-[6-(N-[2,4-difluoro-5-(4-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(4-methylphenyl)anilino]benzonitrile
CID 159799525

Frequently Asked Questions

What is the IUPAC name of 4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)phenyl]-4-ethylanilino)pyren-1-yl]-4-ethylanilino)-5-(4-isocyanophenyl)phenyl]benzonitrile?
The IUPAC name of 4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)phenyl]-4-ethylanilino)pyren-1-yl]-4-ethylanilino)-5-(4-isocyanophenyl)phenyl]benzonitrile (CID 58322387) is 4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)phenyl]-4-ethylanilino)pyren-1-yl]-4-ethylanilino)-5-(4-isocyanophenyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)phenyl]-4-ethylanilino)pyren-1-yl]-4-ethylanilino)-5-(4-isocyanophenyl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)phenyl]-4-ethylanilino)pyren-1-yl]-4-ethylanilino)-5-(4-isocyanophenyl)phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2cc(-c3ccc(C#N)cc3)cc(N(c3ccc(CC)cc3)c3ccc4ccc5c(N(c6ccc(CC)cc6)c6cc(-c7ccc(C#N)cc7)cc(-c7ccc([N+]#[C-])cc7)c6)ccc6ccc3c4c65)c2)cc1.
What is the InChIKey of 4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)phenyl]-4-ethylanilino)pyren-1-yl]-4-ethylanilino)-5-(4-isocyanophenyl)phenyl]benzonitrile?
The InChIKey is PIUNDDFTTYJJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H48N6/c1-5-47-11-31-63(32-12-47)77(65-41-57(51-15-7-49(45-73)8-16-51)39-59(43-65)53-19-27-61(75-3)28-20-53)69-37-25-55-24-36-68-70(38-26-56-23-35-67(69)71(55)72(56)68)78(64-33-13-48(6-2)14-34-64)66-42-58(52-17-9-50(46-74)10-18-52)40-60(44-66)54-21-29-62(76-4)30-22-54/h7-44H,5-6H2,1-2H3.
What are the key properties of 4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)phenyl]-4-ethylanilino)pyren-1-yl]-4-ethylanilino)-5-(4-isocyanophenyl)phenyl]benzonitrile?
4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)phenyl]-4-ethylanilino)pyren-1-yl]-4-ethylanilino)-5-(4-isocyanophenyl)phenyl]benzonitrile has a molecular weight of 997.22 g/mol, XLogP of 20.16, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)phenyl]-4-ethylanilino)pyren-1-yl]-4-ethylanilino)-5-(4-isocyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 58322387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).