6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,4-bis[2-(4-propan-2-ylphenyl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine

C40H43N3 — CID 121316018

IUPAC6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,4-bis[2-(4-propan-2-ylphenyl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC=C/C=C(\C=C/C)C1=NC(c2ccccc2-c2ccc(C(C)C)cc2)NC(c2ccccc2-c2ccc(C(C)C)cc2)N1
InChIInChI=1S/C40H43N3/c1-7-13-33(14-8-2)38-41-39(36-17-11-9-15-34(36)31-23-19-29(20-24-31)27(3)4)43-40(42-38)37-18-12-10-16-35(37)32-25-21-30(22-26-32)28(5)6/h7-28,39-40,43H,1H2,2-6H3,(H,41,42)/b14-8-,33-13+
InChIKeyXACMWTINXAJECX-HZBNOABHSA-N
MW565.81 g/mol
LogP10.24
Rot. Bonds9

About 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,4-bis[2-(4-propan-2-ylphenyl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine

6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,4-bis[2-(4-propan-2-ylphenyl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 121316018) has the molecular formula C40H43N3 and a molecular weight of 565.81 g/mol. Its IUPAC name is 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,4-bis[2-(4-propan-2-ylphenyl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,4-bis[2-(4-propan-2-ylphenyl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID121316018
Molecular FormulaC40H43N3
Molecular Weight565.81 g/mol
Exact Mass565.35
IUPAC Name6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,4-bis[2-(4-propan-2-ylphenyl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC=C/C=C(\C=C/C)C1=NC(c2ccccc2-c2ccc(C(C)C)cc2)NC(c2ccccc2-c2ccc(C(C)C)cc2)N1
InChIInChI=1S/C40H43N3/c1-7-13-33(14-8-2)38-41-39(36-17-11-9-15-34(36)31-23-19-29(20-24-31)27(3)4)43-40(42-38)37-18-12-10-16-35(37)32-25-21-30(22-26-32)28(5)6/h7-28,39-40,43H,1H2,2-6H3,(H,41,42)/b14-8-,33-13+
InChIKeyXACMWTINXAJECX-HZBNOABHSA-N
XLogP10.24
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.81
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,4-bis[2-(4-propan-2-ylphenyl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,4-bis[2-(4-propan-2-ylphenyl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine (CID 121316018) is 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,4-bis[2-(4-propan-2-ylphenyl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,4-bis[2-(4-propan-2-ylphenyl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,4-bis[2-(4-propan-2-ylphenyl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine is C=C/C=C(\C=C/C)C1=NC(c2ccccc2-c2ccc(C(C)C)cc2)NC(c2ccccc2-c2ccc(C(C)C)cc2)N1.
What is the InChIKey of 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,4-bis[2-(4-propan-2-ylphenyl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is XACMWTINXAJECX-HZBNOABHSA-N. The full InChI is InChI=1S/C40H43N3/c1-7-13-33(14-8-2)38-41-39(36-17-11-9-15-34(36)31-23-19-29(20-24-31)27(3)4)43-40(42-38)37-18-12-10-16-35(37)32-25-21-30(22-26-32)28(5)6/h7-28,39-40,43H,1H2,2-6H3,(H,41,42)/b14-8-,33-13+.
What are the key properties of 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,4-bis[2-(4-propan-2-ylphenyl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?
6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,4-bis[2-(4-propan-2-ylphenyl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 565.81 g/mol, XLogP of 10.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,4-bis[2-(4-propan-2-ylphenyl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 121316018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).