2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-5-yl]-6-cyclohexyl-1,3,5-triazinane

C45H75N3O — CID 167402194

About 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-5-yl]-6-cyclohexyl-1,3,5-triazinane

2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-5-yl]-6-cyclohexyl-1,3,5-triazinane (PubChem CID 167402194) has the molecular formula C45H75N3O and a molecular weight of 674.11 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-5-yl]-6-cyclohexyl-1,3,5-triazinane.

Molecular Properties

• Compound Name: 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-5-yl]-6-cyclohexyl-1,3,5-triazinane
• PubChem CID: 167402194
• Molecular Formula: C45H75N3O
• Molecular Weight: 674.11 g/mol
• Exact Mass: 673.59
• IUPAC Name: 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-5-yl]-6-cyclohexyl-1,3,5-triazinane
• SMILES: C1CCC(C2NC(C3CCC4CCCCC4C3)NC(C3CC4OC5CC(C6CCC7CCCCC7C6)CCC5C4C4CCCCC34)N2)CC1
• InChI: InChI=1S/C45H75N3O/c1-2-12-30(13-3-1)43-46-44(35-21-19-29-11-5-7-15-32(29)25-35)48-45(47-43)39-27-41-42(37-17-9-8-16-36(37)39)38-23-22-34(26-40(38)49-41)33-20-18-28-10-4-6-14-31(28)24-33/h28-48H,1-27H2
• InChIKey: HXUZGVMBQZZTAH-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 45.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.11
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-5-yl]-6-cyclohexyl-1,3,5-triazinane?

The IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-5-yl]-6-cyclohexyl-1,3,5-triazinane (CID 167402194) is 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-5-yl]-6-cyclohexyl-1,3,5-triazinane.

What is the SMILES notation for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-5-yl]-6-cyclohexyl-1,3,5-triazinane?

The canonical SMILES for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-5-yl]-6-cyclohexyl-1,3,5-triazinane is C1CCC(C2NC(C3CCC4CCCCC4C3)NC(C3CC4OC5CC(C6CCC7CCCCC7C6)CCC5C4C4CCCCC34)N2)CC1.

What is the InChIKey of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-5-yl]-6-cyclohexyl-1,3,5-triazinane?

The InChIKey is HXUZGVMBQZZTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H75N3O/c1-2-12-30(13-3-1)43-46-44(35-21-19-29-11-5-7-15-32(29)25-35)48-45(47-43)39-27-41-42(37-17-9-8-16-36(37)39)38-23-22-34(26-40(38)49-41)33-20-18-28-10-4-6-14-31(28)24-33/h28-48H,1-27H2.

What are the key properties of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-5-yl]-6-cyclohexyl-1,3,5-triazinane?

2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-5-yl]-6-cyclohexyl-1,3,5-triazinane has a molecular weight of 674.11 g/mol, XLogP of 10.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-5-yl]-6-cyclohexyl-1,3,5-triazinane is sourced from PubChem (CID 167402194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).