4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-6-[4-cyclohex-3-en-1-yl-5-[2,6-di(cyclohexa-2,4-dien-1-yl)-1,2-dihydropyridin-3-yl]cyclohex-3-en-1-yl]-1,2-dihydro-1,3,5-triazine

C50H58N4 — CID 176523056

IUPAC4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-6-[4-cyclohex-3-en-1-yl-5-[2,6-di(cyclohexa-2,4-dien-1-yl)-1,2-dihydropyridin-3-yl]cyclohex-3-en-1-yl]-1,2-dihydro-1,3,5-triazine
SMILESC1=CCC(C2=CC=C(C3CC(C4=NC(C5=CCCC=C5)=NC(C5C=CC(C6C=CCCC6)=CC5)N4)CC=C3C3CC=CCC3)C(C3C=CC=CC3)N2)C=C1
InChIInChI=1S/C50H58N4/c1-6-16-35(17-7-1)36-26-28-41(29-27-36)49-52-48(40-24-14-5-15-25-40)53-50(54-49)42-30-31-43(37-18-8-2-9-19-37)45(34-42)44-32-33-46(38-20-10-3-11-21-38)51-47(44)39-22-12-4-13-23-39/h2-4,6,8,10-14,16,20,22,24-28,31-33,35,37-39,41-42,45,47,49,51H,1,5,7,9,15,17-19,21,23,29-30,34H2,(H,52,53,54)
InChIKeyZBQUDXOEMNEZLD-UHFFFAOYSA-N
MW715.04 g/mol
LogP11.20
Rot. Bonds8

About 4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-6-[4-cyclohex-3-en-1-yl-5-[2,6-di(cyclohexa-2,4-dien-1-yl)-1,2-dihydropyridin-3-yl]cyclohex-3-en-1-yl]-1,2-dihydro-1,3,5-triazine

4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-6-[4-cyclohex-3-en-1-yl-5-[2,6-di(cyclohexa-2,4-dien-1-yl)-1,2-dihydropyridin-3-yl]cyclohex-3-en-1-yl]-1,2-dihydro-1,3,5-triazine (PubChem CID 176523056) has the molecular formula C50H58N4 and a molecular weight of 715.04 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-6-[4-cyclohex-3-en-1-yl-5-[2,6-di(cyclohexa-2,4-dien-1-yl)-1,2-dihydropyridin-3-yl]cyclohex-3-en-1-yl]-1,2-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-6-[4-cyclohex-3-en-1-yl-5-[2,6-di(cyclohexa-2,4-dien-1-yl)-1,2-dihydropyridin-3-yl]cyclohex-3-en-1-yl]-1,2-dihydro-1,3,5-triazine
PubChem CID176523056
Molecular FormulaC50H58N4
Molecular Weight715.04 g/mol
Exact Mass714.47
IUPAC Name4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-6-[4-cyclohex-3-en-1-yl-5-[2,6-di(cyclohexa-2,4-dien-1-yl)-1,2-dihydropyridin-3-yl]cyclohex-3-en-1-yl]-1,2-dihydro-1,3,5-triazine
SMILESC1=CCC(C2=CC=C(C3CC(C4=NC(C5=CCCC=C5)=NC(C5C=CC(C6C=CCCC6)=CC5)N4)CC=C3C3CC=CCC3)C(C3C=CC=CC3)N2)C=C1
InChIInChI=1S/C50H58N4/c1-6-16-35(17-7-1)36-26-28-41(29-27-36)49-52-48(40-24-14-5-15-25-40)53-50(54-49)42-30-31-43(37-18-8-2-9-19-37)45(34-42)44-32-33-46(38-20-10-3-11-21-38)51-47(44)39-22-12-4-13-23-39/h2-4,6,8,10-14,16,20,22,24-28,31-33,35,37-39,41-42,45,47,49,51H,1,5,7,9,15,17-19,21,23,29-30,34H2,(H,52,53,54)
InChIKeyZBQUDXOEMNEZLD-UHFFFAOYSA-N
XLogP11.20
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.04
LogP ≤ 511.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-6-[4-cyclohex-3-en-1-yl-5-[2,6-di(cyclohexa-2,4-dien-1-yl)-1,2-dihydropyridin-3-yl]cyclohex-3-en-1-yl]-1,2-dihydro-1,3,5-triazine?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-6-[4-cyclohex-3-en-1-yl-5-[2,6-di(cyclohexa-2,4-dien-1-yl)-1,2-dihydropyridin-3-yl]cyclohex-3-en-1-yl]-1,2-dihydro-1,3,5-triazine (CID 176523056) is 4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-6-[4-cyclohex-3-en-1-yl-5-[2,6-di(cyclohexa-2,4-dien-1-yl)-1,2-dihydropyridin-3-yl]cyclohex-3-en-1-yl]-1,2-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-6-[4-cyclohex-3-en-1-yl-5-[2,6-di(cyclohexa-2,4-dien-1-yl)-1,2-dihydropyridin-3-yl]cyclohex-3-en-1-yl]-1,2-dihydro-1,3,5-triazine?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-6-[4-cyclohex-3-en-1-yl-5-[2,6-di(cyclohexa-2,4-dien-1-yl)-1,2-dihydropyridin-3-yl]cyclohex-3-en-1-yl]-1,2-dihydro-1,3,5-triazine is C1=CCC(C2=CC=C(C3CC(C4=NC(C5=CCCC=C5)=NC(C5C=CC(C6C=CCCC6)=CC5)N4)CC=C3C3CC=CCC3)C(C3C=CC=CC3)N2)C=C1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-6-[4-cyclohex-3-en-1-yl-5-[2,6-di(cyclohexa-2,4-dien-1-yl)-1,2-dihydropyridin-3-yl]cyclohex-3-en-1-yl]-1,2-dihydro-1,3,5-triazine?
The InChIKey is ZBQUDXOEMNEZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N4/c1-6-16-35(17-7-1)36-26-28-41(29-27-36)49-52-48(40-24-14-5-15-25-40)53-50(54-49)42-30-31-43(37-18-8-2-9-19-37)45(34-42)44-32-33-46(38-20-10-3-11-21-38)51-47(44)39-22-12-4-13-23-39/h2-4,6,8,10-14,16,20,22,24-28,31-33,35,37-39,41-42,45,47,49,51H,1,5,7,9,15,17-19,21,23,29-30,34H2,(H,52,53,54).
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-6-[4-cyclohex-3-en-1-yl-5-[2,6-di(cyclohexa-2,4-dien-1-yl)-1,2-dihydropyridin-3-yl]cyclohex-3-en-1-yl]-1,2-dihydro-1,3,5-triazine?
4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-6-[4-cyclohex-3-en-1-yl-5-[2,6-di(cyclohexa-2,4-dien-1-yl)-1,2-dihydropyridin-3-yl]cyclohex-3-en-1-yl]-1,2-dihydro-1,3,5-triazine has a molecular weight of 715.04 g/mol, XLogP of 11.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-6-[4-cyclohex-3-en-1-yl-5-[2,6-di(cyclohexa-2,4-dien-1-yl)-1,2-dihydropyridin-3-yl]cyclohex-3-en-1-yl]-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 176523056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).