(3E)-N-[1-(3-phenylphenyl)pent-2-ynyl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine

C26H27N — CID 162363251

IUPAC(3E)-N-[1-(3-phenylphenyl)pent-2-ynyl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine
SMILESC=C/C=C(\C=C/C)C(/C)=N/C(C#CCC)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C26H27N/c1-5-8-19-26(27-21(4)22(13-6-2)14-7-3)25-18-12-17-24(20-25)23-15-10-9-11-16-23/h6-7,9-18,20,26H,2,5H2,1,3-4H3/b14-7-,22-13+,27-21+
InChIKeyQWUSUZCIJIWPJF-VUMDFQNFSA-N
MW353.51 g/mol
LogP6.96
Rot. Bonds6

About (3E)-N-[1-(3-phenylphenyl)pent-2-ynyl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine

(3E)-N-[1-(3-phenylphenyl)pent-2-ynyl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine (PubChem CID 162363251) has the molecular formula C26H27N and a molecular weight of 353.51 g/mol. Its IUPAC name is (3E)-N-[1-(3-phenylphenyl)pent-2-ynyl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine.

Molecular Properties

Compound Name(3E)-N-[1-(3-phenylphenyl)pent-2-ynyl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine
PubChem CID162363251
Molecular FormulaC26H27N
Molecular Weight353.51 g/mol
Exact Mass353.21
IUPAC Name(3E)-N-[1-(3-phenylphenyl)pent-2-ynyl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine
SMILESC=C/C=C(\C=C/C)C(/C)=N/C(C#CCC)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C26H27N/c1-5-8-19-26(27-21(4)22(13-6-2)14-7-3)25-18-12-17-24(20-25)23-15-10-9-11-16-23/h6-7,9-18,20,26H,2,5H2,1,3-4H3/b14-7-,22-13+,27-21+
InChIKeyQWUSUZCIJIWPJF-VUMDFQNFSA-N
XLogP6.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-[1-(3-phenylphenyl)pent-2-ynyl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine?
The IUPAC name of (3E)-N-[1-(3-phenylphenyl)pent-2-ynyl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine (CID 162363251) is (3E)-N-[1-(3-phenylphenyl)pent-2-ynyl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine.
What is the SMILES notation for (3E)-N-[1-(3-phenylphenyl)pent-2-ynyl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine?
The canonical SMILES for (3E)-N-[1-(3-phenylphenyl)pent-2-ynyl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine is C=C/C=C(\C=C/C)C(/C)=N/C(C#CCC)c1cccc(-c2ccccc2)c1.
What is the InChIKey of (3E)-N-[1-(3-phenylphenyl)pent-2-ynyl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine?
The InChIKey is QWUSUZCIJIWPJF-VUMDFQNFSA-N. The full InChI is InChI=1S/C26H27N/c1-5-8-19-26(27-21(4)22(13-6-2)14-7-3)25-18-12-17-24(20-25)23-15-10-9-11-16-23/h6-7,9-18,20,26H,2,5H2,1,3-4H3/b14-7-,22-13+,27-21+.
What are the key properties of (3E)-N-[1-(3-phenylphenyl)pent-2-ynyl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine?
(3E)-N-[1-(3-phenylphenyl)pent-2-ynyl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine has a molecular weight of 353.51 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[1-(3-phenylphenyl)pent-2-ynyl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine is sourced from PubChem (CID 162363251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).