3-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[2-cyanoethyl(2-isocyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-isocyanoethyl)anilino]propanenitrile

C54H52N14 — CID 158833714

IUPAC3-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[2-cyanoethyl(2-isocyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-isocyanoethyl)anilino]propanenitrile
SMILES[C-]#[N+]CCN(CCC#N)c1ccc(N(c2ccc(N(CCC#N)CC[N+]#[C-])cc2)c2ccc(N(c3ccc(N(CCC#N)CC[N+]#[C-])cc3)c3ccc(N(CCC#N)CC[N+]#[C-])cc3)cc2)cc1
InChIInChI=1S/C54H52N14/c1-59-33-41-63(37-5-29-55)45-9-17-49(18-10-45)67(50-19-11-46(12-20-50)64(38-6-30-56)42-34-60-2)53-25-27-54(28-26-53)68(51-21-13-47(14-22-51)65(39-7-31-57)43-35-61-3)52-23-15-48(16-24-52)66(40-8-32-58)44-36-62-4/h9-28H,5-8,33-44H2
InChIKeyYPMXXGJPHPJARL-UHFFFAOYSA-N
MW897.11 g/mol
LogP11.18
Rot. Bonds26

About 3-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[2-cyanoethyl(2-isocyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-isocyanoethyl)anilino]propanenitrile

3-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[2-cyanoethyl(2-isocyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-isocyanoethyl)anilino]propanenitrile (PubChem CID 158833714) has the molecular formula C54H52N14 and a molecular weight of 897.11 g/mol. Its IUPAC name is 3-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[2-cyanoethyl(2-isocyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-isocyanoethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[2-cyanoethyl(2-isocyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-isocyanoethyl)anilino]propanenitrile
PubChem CID158833714
Molecular FormulaC54H52N14
Molecular Weight897.11 g/mol
Exact Mass896.45
IUPAC Name3-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[2-cyanoethyl(2-isocyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-isocyanoethyl)anilino]propanenitrile
SMILES[C-]#[N+]CCN(CCC#N)c1ccc(N(c2ccc(N(CCC#N)CC[N+]#[C-])cc2)c2ccc(N(c3ccc(N(CCC#N)CC[N+]#[C-])cc3)c3ccc(N(CCC#N)CC[N+]#[C-])cc3)cc2)cc1
InChIInChI=1S/C54H52N14/c1-59-33-41-63(37-5-29-55)45-9-17-49(18-10-45)67(50-19-11-46(12-20-50)64(38-6-30-56)42-34-60-2)53-25-27-54(28-26-53)68(51-21-13-47(14-22-51)65(39-7-31-57)43-35-61-3)52-23-15-48(16-24-52)66(40-8-32-58)44-36-62-4/h9-28H,5-8,33-44H2
InChIKeyYPMXXGJPHPJARL-UHFFFAOYSA-N
XLogP11.18
TPSA132.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.11
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[2-cyanoethyl(2-isocyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-isocyanoethyl)anilino]propanenitrile with MolForge

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Related Compounds

4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[4-[bis(3-isocyanopropyl)amino]-N-[4-[bis(3-isocyanopropyl)amino]phenyl]anilino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile
CID 157079570
4-[4-[4-[bis(2-cyanoethyl)amino]-N-[4-[4-[bis(2-cyanoethyl)amino]-N-[4-[bis(2-cyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-cyanoethyl)anilino]butanenitrile
CID 134558745
4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile
CID 87481893
[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]phenyl]-bis[4-[bis(3-cyanopropyl)amino]phenyl]azanium
CID 21301840
3-[2-cyanoethyl(naphthalen-2-yl)amino]propanenitrile
CID 21330987
3-(N-pent-3-ynylanilino)propanenitrile
CID 104807671
4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile
CID 155634779
3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile
CID 113473568
3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propanenitrile
CID 70223318
2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile
CID 3944015
3-[N-(3-oxopropyl)anilino]propanenitrile
CID 63040161
3-[N-(9-bromononyl)anilino]propanenitrile
CID 105343582

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[2-cyanoethyl(2-isocyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-isocyanoethyl)anilino]propanenitrile?
The IUPAC name of 3-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[2-cyanoethyl(2-isocyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-isocyanoethyl)anilino]propanenitrile (CID 158833714) is 3-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[2-cyanoethyl(2-isocyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-isocyanoethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[2-cyanoethyl(2-isocyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-isocyanoethyl)anilino]propanenitrile?
The canonical SMILES for 3-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[2-cyanoethyl(2-isocyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-isocyanoethyl)anilino]propanenitrile is [C-]#[N+]CCN(CCC#N)c1ccc(N(c2ccc(N(CCC#N)CC[N+]#[C-])cc2)c2ccc(N(c3ccc(N(CCC#N)CC[N+]#[C-])cc3)c3ccc(N(CCC#N)CC[N+]#[C-])cc3)cc2)cc1.
What is the InChIKey of 3-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[2-cyanoethyl(2-isocyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-isocyanoethyl)anilino]propanenitrile?
The InChIKey is YPMXXGJPHPJARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52N14/c1-59-33-41-63(37-5-29-55)45-9-17-49(18-10-45)67(50-19-11-46(12-20-50)64(38-6-30-56)42-34-60-2)53-25-27-54(28-26-53)68(51-21-13-47(14-22-51)65(39-7-31-57)43-35-61-3)52-23-15-48(16-24-52)66(40-8-32-58)44-36-62-4/h9-28H,5-8,33-44H2.
What are the key properties of 3-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[2-cyanoethyl(2-isocyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-isocyanoethyl)anilino]propanenitrile?
3-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[2-cyanoethyl(2-isocyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-isocyanoethyl)anilino]propanenitrile has a molecular weight of 897.11 g/mol, XLogP of 11.18, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[2-cyanoethyl(2-isocyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-isocyanoethyl)anilino]propanenitrile is sourced from PubChem (CID 158833714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).