4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile

C42H48N10 — CID 87481893

IUPAC4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile
SMILESN#CCCCN(CCCC#N)c1ccc(N(c2ccc(N(CCCC#N)CCCC#N)cc2)c2ccc(N(CCCC#N)CCCC#N)cc2)cc1
InChIInChI=1S/C42H48N10/c43-25-1-7-31-49(32-8-2-26-44)37-13-19-40(20-14-37)52(41-21-15-38(16-22-41)50(33-9-3-27-45)34-10-4-28-46)42-23-17-39(18-24-42)51(35-11-5-29-47)36-12-6-30-48/h13-24H,1-12,31-36H2
InChIKeyWDYHGOKLTRYVQB-UHFFFAOYSA-N
MW692.92 g/mol
LogP9.40
Rot. Bonds24

About 4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile

4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile (PubChem CID 87481893) has the molecular formula C42H48N10 and a molecular weight of 692.92 g/mol. Its IUPAC name is 4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile.

Molecular Properties

Compound Name4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile
PubChem CID87481893
Molecular FormulaC42H48N10
Molecular Weight692.92 g/mol
Exact Mass692.41
IUPAC Name4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile
SMILESN#CCCCN(CCCC#N)c1ccc(N(c2ccc(N(CCCC#N)CCCC#N)cc2)c2ccc(N(CCCC#N)CCCC#N)cc2)cc1
InChIInChI=1S/C42H48N10/c43-25-1-7-31-49(32-8-2-26-44)37-13-19-40(20-14-37)52(41-21-15-38(16-22-41)50(33-9-3-27-45)34-10-4-28-46)42-23-17-39(18-24-42)51(35-11-5-29-47)36-12-6-30-48/h13-24H,1-12,31-36H2
InChIKeyWDYHGOKLTRYVQB-UHFFFAOYSA-N
XLogP9.40
TPSA155.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.92
LogP ≤ 59.40
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile?
The IUPAC name of 4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile (CID 87481893) is 4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile.
What is the SMILES notation for 4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile?
The canonical SMILES for 4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile is N#CCCCN(CCCC#N)c1ccc(N(c2ccc(N(CCCC#N)CCCC#N)cc2)c2ccc(N(CCCC#N)CCCC#N)cc2)cc1.
What is the InChIKey of 4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile?
The InChIKey is WDYHGOKLTRYVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N10/c43-25-1-7-31-49(32-8-2-26-44)37-13-19-40(20-14-37)52(41-21-15-38(16-22-41)50(33-9-3-27-45)34-10-4-28-46)42-23-17-39(18-24-42)51(35-11-5-29-47)36-12-6-30-48/h13-24H,1-12,31-36H2.
What are the key properties of 4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile?
4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile has a molecular weight of 692.92 g/mol, XLogP of 9.40, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile is sourced from PubChem (CID 87481893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).