4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile

C42H30N4O2 — CID 11039418

IUPAC4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile
SMILESCOc1ccc(N(c2ccc(C#Cc3ccc(N(c4ccc(C#N)cc4)c4ccc(C#N)cc4)cc3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H30N4O2/c1-47-41-25-21-39(22-26-41)46(40-23-27-42(48-2)28-24-40)36-15-7-32(8-16-36)4-3-31-5-13-35(14-6-31)45(37-17-9-33(29-43)10-18-37)38-19-11-34(30-44)12-20-38/h5-28H,1-2H3
InChIKeyHMWSYMANIRRUGT-UHFFFAOYSA-N
MW622.73 g/mol
LogP9.79
Rot. Bonds8

About 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile

4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile (PubChem CID 11039418) has the molecular formula C42H30N4O2 and a molecular weight of 622.73 g/mol. Its IUPAC name is 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile.

Molecular Properties

Compound Name4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile
PubChem CID11039418
Molecular FormulaC42H30N4O2
Molecular Weight622.73 g/mol
Exact Mass622.24
IUPAC Name4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile
SMILESCOc1ccc(N(c2ccc(C#Cc3ccc(N(c4ccc(C#N)cc4)c4ccc(C#N)cc4)cc3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H30N4O2/c1-47-41-25-21-39(22-26-41)46(40-23-27-42(48-2)28-24-40)36-15-7-32(8-16-36)4-3-31-5-13-35(14-6-31)45(37-17-9-33(29-43)10-18-37)38-19-11-34(30-44)12-20-38/h5-28H,1-2H3
InChIKeyHMWSYMANIRRUGT-UHFFFAOYSA-N
XLogP9.79
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile?
The IUPAC name of 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile (CID 11039418) is 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile.
What is the SMILES notation for 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile?
The canonical SMILES for 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile is COc1ccc(N(c2ccc(C#Cc3ccc(N(c4ccc(C#N)cc4)c4ccc(C#N)cc4)cc3)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile?
The InChIKey is HMWSYMANIRRUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4O2/c1-47-41-25-21-39(22-26-41)46(40-23-27-42(48-2)28-24-40)36-15-7-32(8-16-36)4-3-31-5-13-35(14-6-31)45(37-17-9-33(29-43)10-18-37)38-19-11-34(30-44)12-20-38/h5-28H,1-2H3.
What are the key properties of 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile?
4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile has a molecular weight of 622.73 g/mol, XLogP of 9.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile is sourced from PubChem (CID 11039418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).