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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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).