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

C62H68N14 — CID 157079570

IUPAC4-[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
SMILES[C-]#[N+]CCCN(CCC[N+]#[C-])c1ccc(N(c2ccc(N(CCC[N+]#[C-])CCC[N+]#[C-])cc2)c2ccc(N(c3ccc(N(CCCC#N)CCCC#N)cc3)c3ccc(N(CCCC#N)CCCC#N)cc3)cc2)cc1
InChIInChI=1S/C62H68N14/c1-67-41-13-49-73(50-14-42-68-2)55-21-29-59(30-22-55)76(60-31-23-56(24-32-60)74(51-15-43-69-3)52-16-44-70-4)62-35-33-61(34-36-62)75(57-25-17-53(18-26-57)71(45-9-5-37-63)46-10-6-38-64)58-27-19-54(20-28-58)72(47-11-7-39-65)48-12-8-40-66/h17-36H,5-16,41-52H2
InChIKeyIERAMHGHIUNKJA-UHFFFAOYSA-N
MW1009.32 g/mol
LogP14.30
Rot. Bonds34

About 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

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 (PubChem CID 157079570) has the molecular formula C62H68N14 and a molecular weight of 1009.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID157079570
Molecular FormulaC62H68N14
Molecular Weight1009.32 g/mol
Exact Mass1008.58
IUPAC Name4-[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
SMILES[C-]#[N+]CCCN(CCC[N+]#[C-])c1ccc(N(c2ccc(N(CCC[N+]#[C-])CCC[N+]#[C-])cc2)c2ccc(N(c3ccc(N(CCCC#N)CCCC#N)cc3)c3ccc(N(CCCC#N)CCCC#N)cc3)cc2)cc1
InChIInChI=1S/C62H68N14/c1-67-41-13-49-73(50-14-42-68-2)55-21-29-59(30-22-55)76(60-31-23-56(24-32-60)74(51-15-43-69-3)52-16-44-70-4)62-35-33-61(34-36-62)75(57-25-17-53(18-26-57)71(45-9-5-37-63)46-10-6-38-64)58-27-19-54(20-28-58)72(47-11-7-39-65)48-12-8-40-66/h17-36H,5-16,41-52H2
InChIKeyIERAMHGHIUNKJA-UHFFFAOYSA-N
XLogP14.30
TPSA132.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.32
LogP ≤ 514.30
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'}, {'alert_name': 'Carbo_cation/anion', '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-[4-[bis(3-isocyanopropyl)amino]-N-[4-[bis(3-isocyanopropyl)amino]phenyl]anilino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]CCCN(CCC[N+]#[C-])c1ccc(N(c2ccc(N(CCC[N+]#[C-])CCC[N+]#[C-])cc2)c2ccc(N(c3ccc(N(CCCC#N)CCCC#N)cc3)c3ccc(N(CCCC#N)CCCC#N)cc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is IERAMHGHIUNKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H68N14/c1-67-41-13-49-73(50-14-42-68-2)55-21-29-59(30-22-55)76(60-31-23-56(24-32-60)74(51-15-43-69-3)52-16-44-70-4)62-35-33-61(34-36-62)75(57-25-17-53(18-26-57)71(45-9-5-37-63)46-10-6-38-64)58-27-19-54(20-28-58)72(47-11-7-39-65)48-12-8-40-66/h17-36H,5-16,41-52H2.
What are the key properties of 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?
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 has a molecular weight of 1009.32 g/mol, XLogP of 14.30, 34 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-[4-[bis(3-isocyanopropyl)amino]-N-[4-[bis(3-isocyanopropyl)amino]phenyl]anilino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile is sourced from PubChem (CID 157079570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).