N-[(E)-[(4S,5S)-3,4,5-triphenylcyclohex-2-en-1-ylidene]amino]aniline

C30H26N2 — CID 92525930

IUPACN-[(E)-[(4S,5S)-3,4,5-triphenylcyclohex-2-en-1-ylidene]amino]aniline
SMILESC1=C(c2ccccc2)[C@H](c2ccccc2)[C@@H](c2ccccc2)C/C1=N\Nc1ccccc1
InChIInChI=1S/C30H26N2/c1-5-13-23(14-6-1)28-21-27(32-31-26-19-11-4-12-20-26)22-29(24-15-7-2-8-16-24)30(28)25-17-9-3-10-18-25/h1-21,29-31H,22H2/b32-27-/t29-,30+/m1/s1
InChIKeyZXQLPFHZTSVVFY-UIXFFJCMSA-N
MW414.55 g/mol
LogP7.51
Rot. Bonds5

About N-[(E)-[(4S,5S)-3,4,5-triphenylcyclohex-2-en-1-ylidene]amino]aniline

N-[(E)-[(4S,5S)-3,4,5-triphenylcyclohex-2-en-1-ylidene]amino]aniline (PubChem CID 92525930) has the molecular formula C30H26N2 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-[(E)-[(4S,5S)-3,4,5-triphenylcyclohex-2-en-1-ylidene]amino]aniline.

Molecular Properties

Compound NameN-[(E)-[(4S,5S)-3,4,5-triphenylcyclohex-2-en-1-ylidene]amino]aniline
PubChem CID92525930
Molecular FormulaC30H26N2
Molecular Weight414.55 g/mol
Exact Mass414.21
IUPAC NameN-[(E)-[(4S,5S)-3,4,5-triphenylcyclohex-2-en-1-ylidene]amino]aniline
SMILESC1=C(c2ccccc2)[C@H](c2ccccc2)[C@@H](c2ccccc2)C/C1=N\Nc1ccccc1
InChIInChI=1S/C30H26N2/c1-5-13-23(14-6-1)28-21-27(32-31-26-19-11-4-12-20-26)22-29(24-15-7-2-8-16-24)30(28)25-17-9-3-10-18-25/h1-21,29-31H,22H2/b32-27-/t29-,30+/m1/s1
InChIKeyZXQLPFHZTSVVFY-UIXFFJCMSA-N
XLogP7.51
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(4S,5S)-3,4,5-triphenylcyclohex-2-en-1-ylidene]amino]aniline?
The IUPAC name of N-[(E)-[(4S,5S)-3,4,5-triphenylcyclohex-2-en-1-ylidene]amino]aniline (CID 92525930) is N-[(E)-[(4S,5S)-3,4,5-triphenylcyclohex-2-en-1-ylidene]amino]aniline.
What is the SMILES notation for N-[(E)-[(4S,5S)-3,4,5-triphenylcyclohex-2-en-1-ylidene]amino]aniline?
The canonical SMILES for N-[(E)-[(4S,5S)-3,4,5-triphenylcyclohex-2-en-1-ylidene]amino]aniline is C1=C(c2ccccc2)[C@H](c2ccccc2)[C@@H](c2ccccc2)C/C1=N\Nc1ccccc1.
What is the InChIKey of N-[(E)-[(4S,5S)-3,4,5-triphenylcyclohex-2-en-1-ylidene]amino]aniline?
The InChIKey is ZXQLPFHZTSVVFY-UIXFFJCMSA-N. The full InChI is InChI=1S/C30H26N2/c1-5-13-23(14-6-1)28-21-27(32-31-26-19-11-4-12-20-26)22-29(24-15-7-2-8-16-24)30(28)25-17-9-3-10-18-25/h1-21,29-31H,22H2/b32-27-/t29-,30+/m1/s1.
What are the key properties of N-[(E)-[(4S,5S)-3,4,5-triphenylcyclohex-2-en-1-ylidene]amino]aniline?
N-[(E)-[(4S,5S)-3,4,5-triphenylcyclohex-2-en-1-ylidene]amino]aniline has a molecular weight of 414.55 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(4S,5S)-3,4,5-triphenylcyclohex-2-en-1-ylidene]amino]aniline is sourced from PubChem (CID 92525930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).