4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]-N,N-bis[4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]phenyl]aniline

C57H51N — CID 72575194

IUPAC4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]-N,N-bis[4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]phenyl]aniline
SMILESC(=Cc1cccc2c1C1CCC2C1)c1ccc(N(c2ccc(C=Cc3cccc4c3C3CCC4C3)cc2)c2ccc(C=Cc3cccc4c3C3CCC4C3)cc2)cc1
InChIInChI=1S/C57H51N/c1-4-40(55-46-25-22-43(34-46)52(55)7-1)19-10-37-13-28-49(29-14-37)58(50-30-15-38(16-31-50)11-20-41-5-2-8-53-44-23-26-47(35-44)56(41)53)51-32-17-39(18-33-51)12-21-42-6-3-9-54-45-24-27-48(36-45)57(42)54/h1-21,28-33,43-48H,22-27,34-36H2
InChIKeyPXNDAIKGFXUXFD-UHFFFAOYSA-N
MW750.04 g/mol
LogP15.76
Rot. Bonds9

About 4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]-N,N-bis[4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]phenyl]aniline

4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]-N,N-bis[4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]phenyl]aniline (PubChem CID 72575194) has the molecular formula C57H51N and a molecular weight of 750.04 g/mol. Its IUPAC name is 4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]-N,N-bis[4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]phenyl]aniline.

Molecular Properties

Compound Name4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]-N,N-bis[4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]phenyl]aniline
PubChem CID72575194
Molecular FormulaC57H51N
Molecular Weight750.04 g/mol
Exact Mass749.40
IUPAC Name4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]-N,N-bis[4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]phenyl]aniline
SMILESC(=Cc1cccc2c1C1CCC2C1)c1ccc(N(c2ccc(C=Cc3cccc4c3C3CCC4C3)cc2)c2ccc(C=Cc3cccc4c3C3CCC4C3)cc2)cc1
InChIInChI=1S/C57H51N/c1-4-40(55-46-25-22-43(34-46)52(55)7-1)19-10-37-13-28-49(29-14-37)58(50-30-15-38(16-31-50)11-20-41-5-2-8-53-44-23-26-47(35-44)56(41)53)51-32-17-39(18-33-51)12-21-42-6-3-9-54-45-24-27-48(36-45)57(42)54/h1-21,28-33,43-48H,22-27,34-36H2
InChIKeyPXNDAIKGFXUXFD-UHFFFAOYSA-N
XLogP15.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.04
LogP ≤ 515.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]-N,N-bis[4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]phenyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]-N,N-bis[4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]phenyl]aniline?
The IUPAC name of 4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]-N,N-bis[4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]phenyl]aniline (CID 72575194) is 4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]-N,N-bis[4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]phenyl]aniline.
What is the SMILES notation for 4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]-N,N-bis[4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]phenyl]aniline?
The canonical SMILES for 4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]-N,N-bis[4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]phenyl]aniline is C(=Cc1cccc2c1C1CCC2C1)c1ccc(N(c2ccc(C=Cc3cccc4c3C3CCC4C3)cc2)c2ccc(C=Cc3cccc4c3C3CCC4C3)cc2)cc1.
What is the InChIKey of 4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]-N,N-bis[4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]phenyl]aniline?
The InChIKey is PXNDAIKGFXUXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51N/c1-4-40(55-46-25-22-43(34-46)52(55)7-1)19-10-37-13-28-49(29-14-37)58(50-30-15-38(16-31-50)11-20-41-5-2-8-53-44-23-26-47(35-44)56(41)53)51-32-17-39(18-33-51)12-21-42-6-3-9-54-45-24-27-48(36-45)57(42)54/h1-21,28-33,43-48H,22-27,34-36H2.
What are the key properties of 4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]-N,N-bis[4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]phenyl]aniline?
4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]-N,N-bis[4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]phenyl]aniline has a molecular weight of 750.04 g/mol, XLogP of 15.76, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]-N,N-bis[4-[2-(3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethenyl]phenyl]aniline is sourced from PubChem (CID 72575194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).