2-(cyclohexen-1-yl)-6-(2H-pyran-5-yl)-4-[4-[4-(1,2,5,6-tetrahydronaphthalen-2-yl)-4a,6,7,9b-tetrahydrodibenzofuran-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]-1,4-dihydro-1,3,5-triazine

C46H49N3O2 — CID 170236479

IUPAC2-(cyclohexen-1-yl)-6-(2H-pyran-5-yl)-4-[4-[4-(1,2,5,6-tetrahydronaphthalen-2-yl)-4a,6,7,9b-tetrahydrodibenzofuran-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]-1,4-dihydro-1,3,5-triazine
SMILESC1=CC2=C(C=CC(C3=CC=C(C4CCC(C5N=C(C6=COCC=C6)NC(C6=CCCCC6)=N5)=C5C=CCCC54)C4C5=C(CCC=C5)OC34)C2)CC1
InChIInChI=1S/C46H49N3O2/c1-2-12-30(13-3-1)44-47-45(33-15-10-26-50-28-33)49-46(48-44)39-25-23-37(35-16-6-7-17-36(35)39)38-24-22-34(32-21-20-29-11-4-5-14-31(29)27-32)43-42(38)40-18-8-9-19-41(40)51-43/h5,7-8,10,12,14-15,17-18,20-22,24,28,32,35,37,42-43,46H,1-4,6,9,11,13,16,19,23,25-27H2,(H,47,48,49)
InChIKeyLYCITGSEBGCGNX-UHFFFAOYSA-N
MW675.92 g/mol
LogP10.06
Rot. Bonds5

About 2-(cyclohexen-1-yl)-6-(2H-pyran-5-yl)-4-[4-[4-(1,2,5,6-tetrahydronaphthalen-2-yl)-4a,6,7,9b-tetrahydrodibenzofuran-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]-1,4-dihydro-1,3,5-triazine

2-(cyclohexen-1-yl)-6-(2H-pyran-5-yl)-4-[4-[4-(1,2,5,6-tetrahydronaphthalen-2-yl)-4a,6,7,9b-tetrahydrodibenzofuran-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]-1,4-dihydro-1,3,5-triazine (PubChem CID 170236479) has the molecular formula C46H49N3O2 and a molecular weight of 675.92 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-6-(2H-pyran-5-yl)-4-[4-[4-(1,2,5,6-tetrahydronaphthalen-2-yl)-4a,6,7,9b-tetrahydrodibenzofuran-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-6-(2H-pyran-5-yl)-4-[4-[4-(1,2,5,6-tetrahydronaphthalen-2-yl)-4a,6,7,9b-tetrahydrodibenzofuran-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]-1,4-dihydro-1,3,5-triazine
PubChem CID170236479
Molecular FormulaC46H49N3O2
Molecular Weight675.92 g/mol
Exact Mass675.38
IUPAC Name2-(cyclohexen-1-yl)-6-(2H-pyran-5-yl)-4-[4-[4-(1,2,5,6-tetrahydronaphthalen-2-yl)-4a,6,7,9b-tetrahydrodibenzofuran-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]-1,4-dihydro-1,3,5-triazine
SMILESC1=CC2=C(C=CC(C3=CC=C(C4CCC(C5N=C(C6=COCC=C6)NC(C6=CCCCC6)=N5)=C5C=CCCC54)C4C5=C(CCC=C5)OC34)C2)CC1
InChIInChI=1S/C46H49N3O2/c1-2-12-30(13-3-1)44-47-45(33-15-10-26-50-28-33)49-46(48-44)39-25-23-37(35-16-6-7-17-36(35)39)38-24-22-34(32-21-20-29-11-4-5-14-31(29)27-32)43-42(38)40-18-8-9-19-41(40)51-43/h5,7-8,10,12,14-15,17-18,20-22,24,28,32,35,37,42-43,46H,1-4,6,9,11,13,16,19,23,25-27H2,(H,47,48,49)
InChIKeyLYCITGSEBGCGNX-UHFFFAOYSA-N
XLogP10.06
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.92
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(cyclohexen-1-yl)-6-(2H-pyran-5-yl)-4-[4-[4-(1,2,5,6-tetrahydronaphthalen-2-yl)-4a,6,7,9b-tetrahydrodibenzofuran-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-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-(cyclohexen-1-yl)-6-(2H-pyran-5-yl)-4-[4-[4-(1,2,5,6-tetrahydronaphthalen-2-yl)-4a,6,7,9b-tetrahydrodibenzofuran-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-(cyclohexen-1-yl)-6-(2H-pyran-5-yl)-4-[4-[4-(1,2,5,6-tetrahydronaphthalen-2-yl)-4a,6,7,9b-tetrahydrodibenzofuran-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]-1,4-dihydro-1,3,5-triazine (CID 170236479) is 2-(cyclohexen-1-yl)-6-(2H-pyran-5-yl)-4-[4-[4-(1,2,5,6-tetrahydronaphthalen-2-yl)-4a,6,7,9b-tetrahydrodibenzofuran-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-(cyclohexen-1-yl)-6-(2H-pyran-5-yl)-4-[4-[4-(1,2,5,6-tetrahydronaphthalen-2-yl)-4a,6,7,9b-tetrahydrodibenzofuran-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-(cyclohexen-1-yl)-6-(2H-pyran-5-yl)-4-[4-[4-(1,2,5,6-tetrahydronaphthalen-2-yl)-4a,6,7,9b-tetrahydrodibenzofuran-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]-1,4-dihydro-1,3,5-triazine is C1=CC2=C(C=CC(C3=CC=C(C4CCC(C5N=C(C6=COCC=C6)NC(C6=CCCCC6)=N5)=C5C=CCCC54)C4C5=C(CCC=C5)OC34)C2)CC1.
What is the InChIKey of 2-(cyclohexen-1-yl)-6-(2H-pyran-5-yl)-4-[4-[4-(1,2,5,6-tetrahydronaphthalen-2-yl)-4a,6,7,9b-tetrahydrodibenzofuran-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]-1,4-dihydro-1,3,5-triazine?
The InChIKey is LYCITGSEBGCGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N3O2/c1-2-12-30(13-3-1)44-47-45(33-15-10-26-50-28-33)49-46(48-44)39-25-23-37(35-16-6-7-17-36(35)39)38-24-22-34(32-21-20-29-11-4-5-14-31(29)27-32)43-42(38)40-18-8-9-19-41(40)51-43/h5,7-8,10,12,14-15,17-18,20-22,24,28,32,35,37,42-43,46H,1-4,6,9,11,13,16,19,23,25-27H2,(H,47,48,49).
What are the key properties of 2-(cyclohexen-1-yl)-6-(2H-pyran-5-yl)-4-[4-[4-(1,2,5,6-tetrahydronaphthalen-2-yl)-4a,6,7,9b-tetrahydrodibenzofuran-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]-1,4-dihydro-1,3,5-triazine?
2-(cyclohexen-1-yl)-6-(2H-pyran-5-yl)-4-[4-[4-(1,2,5,6-tetrahydronaphthalen-2-yl)-4a,6,7,9b-tetrahydrodibenzofuran-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]-1,4-dihydro-1,3,5-triazine has a molecular weight of 675.92 g/mol, XLogP of 10.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-6-(2H-pyran-5-yl)-4-[4-[4-(1,2,5,6-tetrahydronaphthalen-2-yl)-4a,6,7,9b-tetrahydrodibenzofuran-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 170236479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).