2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-6-naphthalen-2-yl-1,3,5-triazine

C28H29N3 — CID 170201341

IUPAC2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-6-naphthalen-2-yl-1,3,5-triazine
SMILESC=C(C)/C=C\C(=C/C)c1nc(/C(=C/C=C\C)CC)nc(-c2ccc3ccccc3c2)n1
InChIInChI=1S/C28H29N3/c1-6-9-12-21(7-2)26-29-27(22(8-3)16-15-20(4)5)31-28(30-26)25-18-17-23-13-10-11-14-24(23)19-25/h6,8-19H,4,7H2,1-3,5H3/b9-6-,16-15-,21-12+,22-8+
InChIKeyNYZNLERXUUOKBA-IWDFDQMZSA-N
MW407.56 g/mol
LogP7.60
Rot. Bonds7

About 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-6-naphthalen-2-yl-1,3,5-triazine

2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-6-naphthalen-2-yl-1,3,5-triazine (PubChem CID 170201341) has the molecular formula C28H29N3 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-6-naphthalen-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-6-naphthalen-2-yl-1,3,5-triazine
PubChem CID170201341
Molecular FormulaC28H29N3
Molecular Weight407.56 g/mol
Exact Mass407.24
IUPAC Name2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-6-naphthalen-2-yl-1,3,5-triazine
SMILESC=C(C)/C=C\C(=C/C)c1nc(/C(=C/C=C\C)CC)nc(-c2ccc3ccccc3c2)n1
InChIInChI=1S/C28H29N3/c1-6-9-12-21(7-2)26-29-27(22(8-3)16-15-20(4)5)31-28(30-26)25-18-17-23-13-10-11-14-24(23)19-25/h6,8-19H,4,7H2,1-3,5H3/b9-6-,16-15-,21-12+,22-8+
InChIKeyNYZNLERXUUOKBA-IWDFDQMZSA-N
XLogP7.60
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 57.60
H-Bond Donors ≤ 50
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 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-6-naphthalen-2-yl-1,3,5-triazine?
The IUPAC name of 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-6-naphthalen-2-yl-1,3,5-triazine (CID 170201341) is 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-6-naphthalen-2-yl-1,3,5-triazine.
What is the SMILES notation for 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-6-naphthalen-2-yl-1,3,5-triazine?
The canonical SMILES for 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-6-naphthalen-2-yl-1,3,5-triazine is C=C(C)/C=C\C(=C/C)c1nc(/C(=C/C=C\C)CC)nc(-c2ccc3ccccc3c2)n1.
What is the InChIKey of 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-6-naphthalen-2-yl-1,3,5-triazine?
The InChIKey is NYZNLERXUUOKBA-IWDFDQMZSA-N. The full InChI is InChI=1S/C28H29N3/c1-6-9-12-21(7-2)26-29-27(22(8-3)16-15-20(4)5)31-28(30-26)25-18-17-23-13-10-11-14-24(23)19-25/h6,8-19H,4,7H2,1-3,5H3/b9-6-,16-15-,21-12+,22-8+.
What are the key properties of 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-6-naphthalen-2-yl-1,3,5-triazine?
2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-6-naphthalen-2-yl-1,3,5-triazine has a molecular weight of 407.56 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-6-naphthalen-2-yl-1,3,5-triazine is sourced from PubChem (CID 170201341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).