N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[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-dodecahydrodibenzothiophen-2-amine

C54H87NO2S — CID 165053116

About N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[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-dodecahydrodibenzothiophen-2-amine

N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[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-dodecahydrodibenzothiophen-2-amine (PubChem CID 165053116) has the molecular formula C54H87NO2S and a molecular weight of 814.36 g/mol. Its IUPAC name is N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[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-dodecahydrodibenzothiophen-2-amine.

Molecular Properties

• Compound Name: N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[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-dodecahydrodibenzothiophen-2-amine
• PubChem CID: 165053116
• Molecular Formula: C54H87NO2S
• Molecular Weight: 814.36 g/mol
• Exact Mass: 813.65
• IUPAC Name: N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[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-dodecahydrodibenzothiophen-2-amine
• SMILES: C1CCC(C2CCCCC2C2CCC(N(C3CCC(C4CCCC5C6CCC7OC8CCCCC8C7C6OC45)CC3)C3CCC4SC5CCCCC5C4C3)CC2)CC1
• InChI: InChI=1S/C54H87NO2S/c1-2-11-34(12-3-1)40-13-4-5-14-41(40)35-21-25-37(26-22-35)55(39-29-32-51-47(33-39)43-15-7-9-20-50(43)58-51)38-27-23-36(24-28-38)42-17-10-18-44-45-30-31-49-52(54(45)57-53(42)44)46-16-6-8-19-48(46)56-49/h34-54H,1-33H2
• InChIKey: XQEMGEXWZQASPX-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-(2-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[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-dodecahydrodibenzothiophen-2-amine?

The IUPAC name of N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[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-dodecahydrodibenzothiophen-2-amine (CID 165053116) is N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[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-dodecahydrodibenzothiophen-2-amine.

What is the SMILES notation for N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[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-dodecahydrodibenzothiophen-2-amine?

The canonical SMILES for N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[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-dodecahydrodibenzothiophen-2-amine is C1CCC(C2CCCCC2C2CCC(N(C3CCC(C4CCCC5C6CCC7OC8CCCCC8C7C6OC45)CC3)C3CCC4SC5CCCCC5C4C3)CC2)CC1.

What is the InChIKey of N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[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-dodecahydrodibenzothiophen-2-amine?

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

What are the key properties of N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[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-dodecahydrodibenzothiophen-2-amine?

N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[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-dodecahydrodibenzothiophen-2-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-(2-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[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-dodecahydrodibenzothiophen-2-amine is sourced from PubChem (CID 165053116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).