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

C44H73N3O — CID 167402350

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

2-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-4-yl)-4-cyclohexyl-6-(10-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazinane (PubChem CID 167402350) has the molecular formula C44H73N3O and a molecular weight of 660.09 g/mol. Its IUPAC name is 2-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-4-yl)-4-cyclohexyl-6-(10-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazinane.

Molecular Properties

• Compound Name: 2-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-4-yl)-4-cyclohexyl-6-(10-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazinane
• PubChem CID: 167402350
• Molecular Formula: C44H73N3O
• Molecular Weight: 660.09 g/mol
• Exact Mass: 659.58
• IUPAC Name: 2-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-4-yl)-4-cyclohexyl-6-(10-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazinane
• SMILES: C1CCC(C2NC(C3CC4C5CCCC(C6CCCCC6)C5OC4C4CCCCC34)NC(C3CCCC4CC5CCCCC5C43)N2)CC1
• InChI: InChI=1S/C44H73N3O/c1-3-13-27(14-4-1)32-22-12-23-35-37-26-38(33-20-9-10-21-34(33)41(37)48-40(32)35)44-46-42(28-15-5-2-6-16-28)45-43(47-44)36-24-11-18-30-25-29-17-7-8-19-31(29)39(30)36/h27-47H,1-26H2
• InChIKey: MZSYCMLFJGUKNW-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 45.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.09
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-4-yl)-4-cyclohexyl-6-(10-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazinane (CID 167402350) is 2-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-4-yl)-4-cyclohexyl-6-(10-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazinane.

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

The canonical SMILES for 2-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-4-yl)-4-cyclohexyl-6-(10-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazinane is C1CCC(C2NC(C3CC4C5CCCC(C6CCCCC6)C5OC4C4CCCCC34)NC(C3CCCC4CC5CCCCC5C43)N2)CC1.

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

The InChIKey is MZSYCMLFJGUKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H73N3O/c1-3-13-27(14-4-1)32-22-12-23-35-37-26-38(33-20-9-10-21-34(33)41(37)48-40(32)35)44-46-42(28-15-5-2-6-16-28)45-43(47-44)36-24-11-18-30-25-29-17-7-8-19-31(29)39(30)36/h27-47H,1-26H2.

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

2-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-4-yl)-4-cyclohexyl-6-(10-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazinane has a molecular weight of 660.09 g/mol, XLogP of 9.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-4-yl)-4-cyclohexyl-6-(10-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazinane is sourced from PubChem (CID 167402350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).