6-[4-(3,4,5a,9a-tetrahydrodibenzofuran-2-yl)cyclohexyl]-2-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-4-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine

C50H69N3O — CID 170000715

IUPAC6-[4-(3,4,5a,9a-tetrahydrodibenzofuran-2-yl)cyclohexyl]-2-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-4-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESCC1CCC2CC(C3CC=C(C4N=C(C5CCC(C6=CC7=C(CC6)OC6C=CC=CC76)CC5)NC(C5C=CC(C6=CCCCC6)CC5)N4)CC3)CCC2C1
InChIInChI=1S/C50H69N3O/c1-32-11-12-42-30-41(26-25-40(42)29-32)35-15-21-38(22-16-35)49-51-48(37-19-13-34(14-20-37)33-7-3-2-4-8-33)52-50(53-49)39-23-17-36(18-24-39)43-27-28-47-45(31-43)44-9-5-6-10-46(44)54-47/h5-7,9-10,13,19,21,31-32,34-37,39-42,44,46,48-49,51H,2-4,8,11-12,14-18,20,22-30H2,1H3,(H,52,53)
InChIKeyVYIDYRCXPVMWIH-UHFFFAOYSA-N
MW728.12 g/mol
LogP11.81
Rot. Bonds6

About 6-[4-(3,4,5a,9a-tetrahydrodibenzofuran-2-yl)cyclohexyl]-2-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-4-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine

6-[4-(3,4,5a,9a-tetrahydrodibenzofuran-2-yl)cyclohexyl]-2-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-4-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 170000715) has the molecular formula C50H69N3O and a molecular weight of 728.12 g/mol. Its IUPAC name is 6-[4-(3,4,5a,9a-tetrahydrodibenzofuran-2-yl)cyclohexyl]-2-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-4-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name6-[4-(3,4,5a,9a-tetrahydrodibenzofuran-2-yl)cyclohexyl]-2-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-4-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID170000715
Molecular FormulaC50H69N3O
Molecular Weight728.12 g/mol
Exact Mass727.54
IUPAC Name6-[4-(3,4,5a,9a-tetrahydrodibenzofuran-2-yl)cyclohexyl]-2-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-4-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESCC1CCC2CC(C3CC=C(C4N=C(C5CCC(C6=CC7=C(CC6)OC6C=CC=CC76)CC5)NC(C5C=CC(C6=CCCCC6)CC5)N4)CC3)CCC2C1
InChIInChI=1S/C50H69N3O/c1-32-11-12-42-30-41(26-25-40(42)29-32)35-15-21-38(22-16-35)49-51-48(37-19-13-34(14-20-37)33-7-3-2-4-8-33)52-50(53-49)39-23-17-36(18-24-39)43-27-28-47-45(31-43)44-9-5-6-10-46(44)54-47/h5-7,9-10,13,19,21,31-32,34-37,39-42,44,46,48-49,51H,2-4,8,11-12,14-18,20,22-30H2,1H3,(H,52,53)
InChIKeyVYIDYRCXPVMWIH-UHFFFAOYSA-N
XLogP11.81
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.12
LogP ≤ 511.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[4-(3,4,5a,9a-tetrahydrodibenzofuran-2-yl)cyclohexyl]-2-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-4-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,4,5a,9a-tetrahydrodibenzofuran-2-yl)cyclohexyl]-2-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-4-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 6-[4-(3,4,5a,9a-tetrahydrodibenzofuran-2-yl)cyclohexyl]-2-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-4-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine (CID 170000715) is 6-[4-(3,4,5a,9a-tetrahydrodibenzofuran-2-yl)cyclohexyl]-2-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-4-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 6-[4-(3,4,5a,9a-tetrahydrodibenzofuran-2-yl)cyclohexyl]-2-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-4-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 6-[4-(3,4,5a,9a-tetrahydrodibenzofuran-2-yl)cyclohexyl]-2-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-4-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine is CC1CCC2CC(C3CC=C(C4N=C(C5CCC(C6=CC7=C(CC6)OC6C=CC=CC76)CC5)NC(C5C=CC(C6=CCCCC6)CC5)N4)CC3)CCC2C1.
What is the InChIKey of 6-[4-(3,4,5a,9a-tetrahydrodibenzofuran-2-yl)cyclohexyl]-2-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-4-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is VYIDYRCXPVMWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H69N3O/c1-32-11-12-42-30-41(26-25-40(42)29-32)35-15-21-38(22-16-35)49-51-48(37-19-13-34(14-20-37)33-7-3-2-4-8-33)52-50(53-49)39-23-17-36(18-24-39)43-27-28-47-45(31-43)44-9-5-6-10-46(44)54-47/h5-7,9-10,13,19,21,31-32,34-37,39-42,44,46,48-49,51H,2-4,8,11-12,14-18,20,22-30H2,1H3,(H,52,53).
What are the key properties of 6-[4-(3,4,5a,9a-tetrahydrodibenzofuran-2-yl)cyclohexyl]-2-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-4-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine?
6-[4-(3,4,5a,9a-tetrahydrodibenzofuran-2-yl)cyclohexyl]-2-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-4-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 728.12 g/mol, XLogP of 11.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,4,5a,9a-tetrahydrodibenzofuran-2-yl)cyclohexyl]-2-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-4-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 170000715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).