N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-amine

C54H87NO2S — CID 164984948

About N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-amine

N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-amine (PubChem CID 164984948) has the molecular formula C54H87NO2S and a molecular weight of 814.36 g/mol. Its IUPAC name is N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-amine.

Molecular Properties

• Compound Name: N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-amine
• PubChem CID: 164984948
• Molecular Formula: C54H87NO2S
• Molecular Weight: 814.36 g/mol
• Exact Mass: 813.65
• IUPAC Name: N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-amine
• SMILES: C1CCC(C2CCCC(C3CCC(N(C4CCC(C5CCCC6C7CCC8SC9CCCCC9C8C7OC56)CC4)C4CCCC5OC6CCCCC6C54)CC3)C2)CC1
• InChI: InChI=1S/C54H87NO2S/c1-2-11-34(12-3-1)37-13-8-14-38(33-37)35-23-27-39(28-24-35)55(46-19-10-21-48-51(46)44-15-4-6-20-47(44)56-48)40-29-25-36(26-30-40)41-17-9-18-42-43-31-32-50-52(54(43)57-53(41)42)45-16-5-7-22-49(45)58-50/h34-54H,1-33H2
• InChIKey: RMJOGKCHUGZYRZ-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 21.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.36
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-amine?

The IUPAC name of N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-amine (CID 164984948) is N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-amine.

What is the SMILES notation for N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-amine?

The canonical SMILES for N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-amine is C1CCC(C2CCCC(C3CCC(N(C4CCC(C5CCCC6C7CCC8SC9CCCCC9C8C7OC56)CC4)C4CCCC5OC6CCCCC6C54)CC3)C2)CC1.

What is the InChIKey of N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-amine?

The InChIKey is RMJOGKCHUGZYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H87NO2S/c1-2-11-34(12-3-1)37-13-8-14-38(33-37)35-23-27-39(28-24-35)55(46-19-10-21-48-51(46)44-15-4-6-20-47(44)56-48)40-29-25-36(26-30-40)41-17-9-18-42-43-31-32-50-52(54(43)57-53(41)42)45-16-5-7-22-49(45)58-50/h34-54H,1-33H2.

What are the key properties of N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-amine?

N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-amine has a molecular weight of 814.36 g/mol, XLogP of 13.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-amine is sourced from PubChem (CID 164984948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).