2-[(2E,4E)-4-buta-1,3-dien-2-ylhepta-2,4,6-trien-3-yl]-4,6-bis[(3E,5E,6Z)-6-ethenyl-5-prop-2-enylidenenona-1,3,6,8-tetraen-4-yl]-1,3,5-triazine

C42H43N3 — CID 129191079

IUPAC2-[(2E,4E)-4-buta-1,3-dien-2-ylhepta-2,4,6-trien-3-yl]-4,6-bis[(3E,5E,6Z)-6-ethenyl-5-prop-2-enylidenenona-1,3,6,8-tetraen-4-yl]-1,3,5-triazine
SMILESC=C/C=C(C=C)\C(=C/C=C)C(=C\C=C)\c1nc(C(=C\C=C)/C(=C/C=C)C(/C=C)=C\C=C)nc(C(=C/C)/C(=C/C=C)C(=C)C=C)n1
InChIInChI=1S/C42H43N3/c1-13-24-32(21-9)36(27-16-4)38(29-18-6)41-43-40(34(23-11)35(26-15-3)31(12)20-8)44-42(45-41)39(30-19-7)37(28-17-5)33(22-10)25-14-2/h13-30H,1-10,12H2,11H3/b32-24-,33-25-,34-23+,35-26+,36-27+,37-28+,38-29+,39-30+
InChIKeyNYPKZNMIZWBRGZ-ZFBJCYRESA-N
MW589.83 g/mol
LogP11.09
Rot. Bonds19

About 2-[(2E,4E)-4-buta-1,3-dien-2-ylhepta-2,4,6-trien-3-yl]-4,6-bis[(3E,5E,6Z)-6-ethenyl-5-prop-2-enylidenenona-1,3,6,8-tetraen-4-yl]-1,3,5-triazine

2-[(2E,4E)-4-buta-1,3-dien-2-ylhepta-2,4,6-trien-3-yl]-4,6-bis[(3E,5E,6Z)-6-ethenyl-5-prop-2-enylidenenona-1,3,6,8-tetraen-4-yl]-1,3,5-triazine (PubChem CID 129191079) has the molecular formula C42H43N3 and a molecular weight of 589.83 g/mol. Its IUPAC name is 2-[(2E,4E)-4-buta-1,3-dien-2-ylhepta-2,4,6-trien-3-yl]-4,6-bis[(3E,5E,6Z)-6-ethenyl-5-prop-2-enylidenenona-1,3,6,8-tetraen-4-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[(2E,4E)-4-buta-1,3-dien-2-ylhepta-2,4,6-trien-3-yl]-4,6-bis[(3E,5E,6Z)-6-ethenyl-5-prop-2-enylidenenona-1,3,6,8-tetraen-4-yl]-1,3,5-triazine
PubChem CID129191079
Molecular FormulaC42H43N3
Molecular Weight589.83 g/mol
Exact Mass589.35
IUPAC Name2-[(2E,4E)-4-buta-1,3-dien-2-ylhepta-2,4,6-trien-3-yl]-4,6-bis[(3E,5E,6Z)-6-ethenyl-5-prop-2-enylidenenona-1,3,6,8-tetraen-4-yl]-1,3,5-triazine
SMILESC=C/C=C(C=C)\C(=C/C=C)C(=C\C=C)\c1nc(C(=C\C=C)/C(=C/C=C)C(/C=C)=C\C=C)nc(C(=C/C)/C(=C/C=C)C(=C)C=C)n1
InChIInChI=1S/C42H43N3/c1-13-24-32(21-9)36(27-16-4)38(29-18-6)41-43-40(34(23-11)35(26-15-3)31(12)20-8)44-42(45-41)39(30-19-7)37(28-17-5)33(22-10)25-14-2/h13-30H,1-10,12H2,11H3/b32-24-,33-25-,34-23+,35-26+,36-27+,37-28+,38-29+,39-30+
InChIKeyNYPKZNMIZWBRGZ-ZFBJCYRESA-N
XLogP11.09
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.83
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2E,4E)-4-buta-1,3-dien-2-ylhepta-2,4,6-trien-3-yl]-4,6-bis[(3E,5E,6Z)-6-ethenyl-5-prop-2-enylidenenona-1,3,6,8-tetraen-4-yl]-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-4-buta-1,3-dien-2-ylhepta-2,4,6-trien-3-yl]-4,6-bis[(3E,5E,6Z)-6-ethenyl-5-prop-2-enylidenenona-1,3,6,8-tetraen-4-yl]-1,3,5-triazine?
The IUPAC name of 2-[(2E,4E)-4-buta-1,3-dien-2-ylhepta-2,4,6-trien-3-yl]-4,6-bis[(3E,5E,6Z)-6-ethenyl-5-prop-2-enylidenenona-1,3,6,8-tetraen-4-yl]-1,3,5-triazine (CID 129191079) is 2-[(2E,4E)-4-buta-1,3-dien-2-ylhepta-2,4,6-trien-3-yl]-4,6-bis[(3E,5E,6Z)-6-ethenyl-5-prop-2-enylidenenona-1,3,6,8-tetraen-4-yl]-1,3,5-triazine.
What is the SMILES notation for 2-[(2E,4E)-4-buta-1,3-dien-2-ylhepta-2,4,6-trien-3-yl]-4,6-bis[(3E,5E,6Z)-6-ethenyl-5-prop-2-enylidenenona-1,3,6,8-tetraen-4-yl]-1,3,5-triazine?
The canonical SMILES for 2-[(2E,4E)-4-buta-1,3-dien-2-ylhepta-2,4,6-trien-3-yl]-4,6-bis[(3E,5E,6Z)-6-ethenyl-5-prop-2-enylidenenona-1,3,6,8-tetraen-4-yl]-1,3,5-triazine is C=C/C=C(C=C)\C(=C/C=C)C(=C\C=C)\c1nc(C(=C\C=C)/C(=C/C=C)C(/C=C)=C\C=C)nc(C(=C/C)/C(=C/C=C)C(=C)C=C)n1.
What is the InChIKey of 2-[(2E,4E)-4-buta-1,3-dien-2-ylhepta-2,4,6-trien-3-yl]-4,6-bis[(3E,5E,6Z)-6-ethenyl-5-prop-2-enylidenenona-1,3,6,8-tetraen-4-yl]-1,3,5-triazine?
The InChIKey is NYPKZNMIZWBRGZ-ZFBJCYRESA-N. The full InChI is InChI=1S/C42H43N3/c1-13-24-32(21-9)36(27-16-4)38(29-18-6)41-43-40(34(23-11)35(26-15-3)31(12)20-8)44-42(45-41)39(30-19-7)37(28-17-5)33(22-10)25-14-2/h13-30H,1-10,12H2,11H3/b32-24-,33-25-,34-23+,35-26+,36-27+,37-28+,38-29+,39-30+.
What are the key properties of 2-[(2E,4E)-4-buta-1,3-dien-2-ylhepta-2,4,6-trien-3-yl]-4,6-bis[(3E,5E,6Z)-6-ethenyl-5-prop-2-enylidenenona-1,3,6,8-tetraen-4-yl]-1,3,5-triazine?
2-[(2E,4E)-4-buta-1,3-dien-2-ylhepta-2,4,6-trien-3-yl]-4,6-bis[(3E,5E,6Z)-6-ethenyl-5-prop-2-enylidenenona-1,3,6,8-tetraen-4-yl]-1,3,5-triazine has a molecular weight of 589.83 g/mol, XLogP of 11.09, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-4-buta-1,3-dien-2-ylhepta-2,4,6-trien-3-yl]-4,6-bis[(3E,5E,6Z)-6-ethenyl-5-prop-2-enylidenenona-1,3,6,8-tetraen-4-yl]-1,3,5-triazine is sourced from PubChem (CID 129191079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).