4-(N-[6-(N-(4-cyanophenyl)-4-ethylanilino)-3,8-diethylpyren-1-yl]-4-ethylanilino)benzonitrile

C50H42N4 — CID 88561095

IUPAC4-(N-[6-(N-(4-cyanophenyl)-4-ethylanilino)-3,8-diethylpyren-1-yl]-4-ethylanilino)benzonitrile
SMILESCCc1ccc(N(c2ccc(C#N)cc2)c2cc(CC)c3ccc4c(N(c5ccc(C#N)cc5)c5ccc(CC)cc5)cc(CC)c5ccc2c3c54)cc1
InChIInChI=1S/C50H42N4/c1-5-33-9-17-39(18-10-33)53(41-21-13-35(31-51)14-22-41)47-29-37(7-3)43-26-28-46-48(30-38(8-4)44-25-27-45(47)49(43)50(44)46)54(40-19-11-34(6-2)12-20-40)42-23-15-36(32-52)16-24-42/h9-30H,5-8H2,1-4H3
InChIKeyUKIPMWHWDQEYNR-UHFFFAOYSA-N
MW698.91 g/mol
LogP13.52
Rot. Bonds10

About 4-(N-[6-(N-(4-cyanophenyl)-4-ethylanilino)-3,8-diethylpyren-1-yl]-4-ethylanilino)benzonitrile

4-(N-[6-(N-(4-cyanophenyl)-4-ethylanilino)-3,8-diethylpyren-1-yl]-4-ethylanilino)benzonitrile (PubChem CID 88561095) has the molecular formula C50H42N4 and a molecular weight of 698.91 g/mol. Its IUPAC name is 4-(N-[6-(N-(4-cyanophenyl)-4-ethylanilino)-3,8-diethylpyren-1-yl]-4-ethylanilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[6-(N-(4-cyanophenyl)-4-ethylanilino)-3,8-diethylpyren-1-yl]-4-ethylanilino)benzonitrile
PubChem CID88561095
Molecular FormulaC50H42N4
Molecular Weight698.91 g/mol
Exact Mass698.34
IUPAC Name4-(N-[6-(N-(4-cyanophenyl)-4-ethylanilino)-3,8-diethylpyren-1-yl]-4-ethylanilino)benzonitrile
SMILESCCc1ccc(N(c2ccc(C#N)cc2)c2cc(CC)c3ccc4c(N(c5ccc(C#N)cc5)c5ccc(CC)cc5)cc(CC)c5ccc2c3c54)cc1
InChIInChI=1S/C50H42N4/c1-5-33-9-17-39(18-10-33)53(41-21-13-35(31-51)14-22-41)47-29-37(7-3)43-26-28-46-48(30-38(8-4)44-25-27-45(47)49(43)50(44)46)54(40-19-11-34(6-2)12-20-40)42-23-15-36(32-52)16-24-42/h9-30H,5-8H2,1-4H3
InChIKeyUKIPMWHWDQEYNR-UHFFFAOYSA-N
XLogP13.52
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.91
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-diethylpyren-1-yl]anilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile
CID 157190037
4-ethylbenzonitrile;fluoromethane
CID 143083977
4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile
CID 122416635
4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile
CID 88561154
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
4-(4-tert-butyl-N-[6-(N-(4-tert-butylphenyl)-4-cyanoanilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile
CID 174040199
4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
CID 88561165
4-cyano-N-(4-ethylphenyl)-N-methylbenzenesulfonamide
CID 62001878
1-N,1-N,4-N,4-N-tetrakis(4-ethylphenyl)benzene-1,4-diamine
CID 58862530
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine
CID 176876629

Frequently Asked Questions

What is the IUPAC name of 4-(N-[6-(N-(4-cyanophenyl)-4-ethylanilino)-3,8-diethylpyren-1-yl]-4-ethylanilino)benzonitrile?
The IUPAC name of 4-(N-[6-(N-(4-cyanophenyl)-4-ethylanilino)-3,8-diethylpyren-1-yl]-4-ethylanilino)benzonitrile (CID 88561095) is 4-(N-[6-(N-(4-cyanophenyl)-4-ethylanilino)-3,8-diethylpyren-1-yl]-4-ethylanilino)benzonitrile.
What is the SMILES notation for 4-(N-[6-(N-(4-cyanophenyl)-4-ethylanilino)-3,8-diethylpyren-1-yl]-4-ethylanilino)benzonitrile?
The canonical SMILES for 4-(N-[6-(N-(4-cyanophenyl)-4-ethylanilino)-3,8-diethylpyren-1-yl]-4-ethylanilino)benzonitrile is CCc1ccc(N(c2ccc(C#N)cc2)c2cc(CC)c3ccc4c(N(c5ccc(C#N)cc5)c5ccc(CC)cc5)cc(CC)c5ccc2c3c54)cc1.
What is the InChIKey of 4-(N-[6-(N-(4-cyanophenyl)-4-ethylanilino)-3,8-diethylpyren-1-yl]-4-ethylanilino)benzonitrile?
The InChIKey is UKIPMWHWDQEYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N4/c1-5-33-9-17-39(18-10-33)53(41-21-13-35(31-51)14-22-41)47-29-37(7-3)43-26-28-46-48(30-38(8-4)44-25-27-45(47)49(43)50(44)46)54(40-19-11-34(6-2)12-20-40)42-23-15-36(32-52)16-24-42/h9-30H,5-8H2,1-4H3.
What are the key properties of 4-(N-[6-(N-(4-cyanophenyl)-4-ethylanilino)-3,8-diethylpyren-1-yl]-4-ethylanilino)benzonitrile?
4-(N-[6-(N-(4-cyanophenyl)-4-ethylanilino)-3,8-diethylpyren-1-yl]-4-ethylanilino)benzonitrile has a molecular weight of 698.91 g/mol, XLogP of 13.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[6-(N-(4-cyanophenyl)-4-ethylanilino)-3,8-diethylpyren-1-yl]-4-ethylanilino)benzonitrile is sourced from PubChem (CID 88561095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).