2-(4-cyclohepta-1,6-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazine

C28H31N3 — CID 137386413

IUPAC2-(4-cyclohepta-1,6-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazine
SMILESC1=CCCC(C2=NC(C3=CCCC=C3)N=C(C3=CCC(C4=CCCCC=C4)C=C3)N2)=C1
InChIInChI=1S/C28H31N3/c1-2-6-12-21(11-5-1)22-17-19-25(20-18-22)28-30-26(23-13-7-3-8-14-23)29-27(31-28)24-15-9-4-10-16-24/h3,5,7,9,11-13,15-17,19-20,22,27H,1-2,4,6,8,10,14,18H2,(H,29,30,31)
InChIKeyNCTFMCBZRPGQGK-UHFFFAOYSA-N
MW409.58 g/mol
LogP6.43
Rot. Bonds4

About 2-(4-cyclohepta-1,6-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazine

2-(4-cyclohepta-1,6-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazine (PubChem CID 137386413) has the molecular formula C28H31N3 and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-(4-cyclohepta-1,6-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-cyclohepta-1,6-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazine
PubChem CID137386413
Molecular FormulaC28H31N3
Molecular Weight409.58 g/mol
Exact Mass409.25
IUPAC Name2-(4-cyclohepta-1,6-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazine
SMILESC1=CCCC(C2=NC(C3=CCCC=C3)N=C(C3=CCC(C4=CCCCC=C4)C=C3)N2)=C1
InChIInChI=1S/C28H31N3/c1-2-6-12-21(11-5-1)22-17-19-25(20-18-22)28-30-26(23-13-7-3-8-14-23)29-27(31-28)24-15-9-4-10-16-24/h3,5,7,9,11-13,15-17,19-20,22,27H,1-2,4,6,8,10,14,18H2,(H,29,30,31)
InChIKeyNCTFMCBZRPGQGK-UHFFFAOYSA-N
XLogP6.43
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-cyclohepta-1,6-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohepta-1,6-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-(4-cyclohepta-1,6-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazine (CID 137386413) is 2-(4-cyclohepta-1,6-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-(4-cyclohepta-1,6-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-(4-cyclohepta-1,6-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazine is C1=CCCC(C2=NC(C3=CCCC=C3)N=C(C3=CCC(C4=CCCCC=C4)C=C3)N2)=C1.
What is the InChIKey of 2-(4-cyclohepta-1,6-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazine?
The InChIKey is NCTFMCBZRPGQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3/c1-2-6-12-21(11-5-1)22-17-19-25(20-18-22)28-30-26(23-13-7-3-8-14-23)29-27(31-28)24-15-9-4-10-16-24/h3,5,7,9,11-13,15-17,19-20,22,27H,1-2,4,6,8,10,14,18H2,(H,29,30,31).
What are the key properties of 2-(4-cyclohepta-1,6-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazine?
2-(4-cyclohepta-1,6-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazine has a molecular weight of 409.58 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohepta-1,6-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 137386413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).