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

C55H54N14 — CID 134558745

IUPAC4-[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
SMILESN#CCCCN(CCC#N)c1ccc(N(c2ccc(N(CCC#N)CCC#N)cc2)c2ccc(N(c3ccc(N(CCC#N)CCC#N)cc3)c3ccc(N(CCC#N)CCC#N)cc3)cc2)cc1
InChIInChI=1S/C55H54N14/c56-30-1-2-38-64(39-3-31-57)46-10-18-50(19-11-46)68(51-20-12-47(13-21-51)65(40-4-32-58)41-5-33-59)54-26-28-55(29-27-54)69(52-22-14-48(15-23-52)66(42-6-34-60)43-7-35-61)53-24-16-49(17-25-53)67(44-8-36-62)45-9-37-63/h10-29H,1-9,38-45H2
InChIKeyGVBYNSSPFYEIIF-UHFFFAOYSA-N
MW911.13 g/mol
LogP11.55
Rot. Bonds27

About 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

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 (PubChem CID 134558745) has the molecular formula C55H54N14 and a molecular weight of 911.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID134558745
Molecular FormulaC55H54N14
Molecular Weight911.13 g/mol
Exact Mass910.47
IUPAC Name4-[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
SMILESN#CCCCN(CCC#N)c1ccc(N(c2ccc(N(CCC#N)CCC#N)cc2)c2ccc(N(c3ccc(N(CCC#N)CCC#N)cc3)c3ccc(N(CCC#N)CCC#N)cc3)cc2)cc1
InChIInChI=1S/C55H54N14/c56-30-1-2-38-64(39-3-31-57)46-10-18-50(19-11-46)68(51-20-12-47(13-21-51)65(40-4-32-58)41-5-33-59)54-26-28-55(29-27-54)69(52-22-14-48(15-23-52)66(42-6-34-60)43-7-35-61)53-24-16-49(17-25-53)67(44-8-36-62)45-9-37-63/h10-29H,1-9,38-45H2
InChIKeyGVBYNSSPFYEIIF-UHFFFAOYSA-N
XLogP11.55
TPSA209.76 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.13
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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
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-bromo-N-(3-cyanopropyl)anilino]butanenitrile
CID 155634779
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
3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile
CID 113473568
3-[N-(9-bromononyl)anilino]propanenitrile
CID 105343582
3-(N-hept-6-enylanilino)propanenitrile
CID 107007214
3-[2-cyanoethyl(naphthalen-2-yl)amino]propanenitrile
CID 21330987
3-[N-(3,3-diethoxypropyl)anilino]propanenitrile
CID 63628601
3-(N-pent-3-ynylanilino)propanenitrile
CID 104807671
3-[4-[(1R)-1-aminoethyl]-N-(2-methoxyethyl)anilino]propanenitrile
CID 55191198

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CCCCN(CCC#N)c1ccc(N(c2ccc(N(CCC#N)CCC#N)cc2)c2ccc(N(c3ccc(N(CCC#N)CCC#N)cc3)c3ccc(N(CCC#N)CCC#N)cc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is GVBYNSSPFYEIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H54N14/c56-30-1-2-38-64(39-3-31-57)46-10-18-50(19-11-46)68(51-20-12-47(13-21-51)65(40-4-32-58)41-5-33-59)54-26-28-55(29-27-54)69(52-22-14-48(15-23-52)66(42-6-34-60)43-7-35-61)53-24-16-49(17-25-53)67(44-8-36-62)45-9-37-63/h10-29H,1-9,38-45H2.
What are the key properties of 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?
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 has a molecular weight of 911.13 g/mol, XLogP of 11.55, 27 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134558745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).