9-(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-N-(4-cyclohexylcyclohexyl)-N-[4-(4-cyclohexylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-amine

C56H93NO2 — CID 175613531

About 9-(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-N-(4-cyclohexylcyclohexyl)-N-[4-(4-cyclohexylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-amine

9-(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-N-(4-cyclohexylcyclohexyl)-N-[4-(4-cyclohexylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-amine (PubChem CID 175613531) has the molecular formula C56H93NO2 and a molecular weight of 812.36 g/mol. Its IUPAC name is 9-(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-N-(4-cyclohexylcyclohexyl)-N-[4-(4-cyclohexylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-amine.

Molecular Properties

• Compound Name: 9-(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-N-(4-cyclohexylcyclohexyl)-N-[4-(4-cyclohexylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-amine
• PubChem CID: 175613531
• Molecular Formula: C56H93NO2
• Molecular Weight: 812.36 g/mol
• Exact Mass: 811.72
• IUPAC Name: 9-(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-N-(4-cyclohexylcyclohexyl)-N-[4-(4-cyclohexylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-amine
• SMILES: C1CCC(C2CCC(C3CCC(N(C4CCC(C5CCCCC5)CC4)C4CCC5OC6CCCC(C7CCCC8OC(C9CCCCC9)CC87)C6C5C4)CC3)CC2)CC1
• InChI: InChI=1S/C56H93NO2/c1-4-12-38(13-5-1)40-22-24-41(25-23-40)43-28-32-46(33-29-43)57(45-30-26-42(27-31-45)39-14-6-2-7-15-39)47-34-35-53-51(36-47)56-49(19-11-21-54(56)58-53)48-18-10-20-52-50(48)37-55(59-52)44-16-8-3-9-17-44/h38-56H,1-37H2
• InChIKey: UWXVKNUCJAJEJR-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.36
LogP ≤ 5	14.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-N-(4-cyclohexylcyclohexyl)-N-[4-(4-cyclohexylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-amine?

The IUPAC name of 9-(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-N-(4-cyclohexylcyclohexyl)-N-[4-(4-cyclohexylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-amine (CID 175613531) is 9-(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-N-(4-cyclohexylcyclohexyl)-N-[4-(4-cyclohexylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-amine.

What is the SMILES notation for 9-(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-N-(4-cyclohexylcyclohexyl)-N-[4-(4-cyclohexylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-amine?

The canonical SMILES for 9-(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-N-(4-cyclohexylcyclohexyl)-N-[4-(4-cyclohexylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-amine is C1CCC(C2CCC(C3CCC(N(C4CCC(C5CCCCC5)CC4)C4CCC5OC6CCCC(C7CCCC8OC(C9CCCCC9)CC87)C6C5C4)CC3)CC2)CC1.

What is the InChIKey of 9-(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-N-(4-cyclohexylcyclohexyl)-N-[4-(4-cyclohexylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-amine?

The InChIKey is UWXVKNUCJAJEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H93NO2/c1-4-12-38(13-5-1)40-22-24-41(25-23-40)43-28-32-46(33-29-43)57(45-30-26-42(27-31-45)39-14-6-2-7-15-39)47-34-35-53-51(36-47)56-49(19-11-21-54(56)58-53)48-18-10-20-52-50(48)37-55(59-52)44-16-8-3-9-17-44/h38-56H,1-37H2.

What are the key properties of 9-(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-N-(4-cyclohexylcyclohexyl)-N-[4-(4-cyclohexylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-amine?

9-(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-N-(4-cyclohexylcyclohexyl)-N-[4-(4-cyclohexylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-amine has a molecular weight of 812.36 g/mol, XLogP of 14.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-N-(4-cyclohexylcyclohexyl)-N-[4-(4-cyclohexylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-amine is sourced from PubChem (CID 175613531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).