N-cyclohexyl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-2'-amine

C55H87NS2 — CID 165000916

About N-cyclohexyl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-2'-amine

N-cyclohexyl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-2'-amine (PubChem CID 165000916) has the molecular formula C55H87NS2 and a molecular weight of 826.44 g/mol. Its IUPAC name is N-cyclohexyl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-2'-amine.

Molecular Properties

• Compound Name: N-cyclohexyl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-2'-amine
• PubChem CID: 165000916
• Molecular Formula: C55H87NS2
• Molecular Weight: 826.44 g/mol
• Exact Mass: 825.63
• IUPAC Name: N-cyclohexyl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-2'-amine
• SMILES: C1CCC(N(C2CCC(C3CCCC4C5CCC6SC7CCCCC7C6C5SC34)CC2)C2CCC3C4CCCCC4C4(C5CCCCC5C5CCCCC54)C3C2)CC1
• InChI: InChI=1S/C55H87NS2/c1-2-13-35(14-3-1)56(37-29-30-42-41-17-6-10-23-48(41)55(49(42)33-37)46-21-8-4-15-39(46)40-16-5-9-22-47(40)55)36-27-25-34(26-28-36)38-19-12-20-43-44-31-32-51-52(54(44)58-53(38)43)45-18-7-11-24-50(45)57-51/h34-54H,1-33H2
• InChIKey: YDFOHONJQOEUFQ-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.44
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-2'-amine (CID 165000916) is N-cyclohexyl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-2'-amine.

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

The canonical SMILES for N-cyclohexyl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-2'-amine is C1CCC(N(C2CCC(C3CCCC4C5CCC6SC7CCCCC7C6C5SC34)CC2)C2CCC3C4CCCCC4C4(C5CCCCC5C5CCCCC54)C3C2)CC1.

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

The InChIKey is YDFOHONJQOEUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H87NS2/c1-2-13-35(14-3-1)56(37-29-30-42-41-17-6-10-23-48(41)55(49(42)33-37)46-21-8-4-15-39(46)40-16-5-9-22-47(40)55)36-27-25-34(26-28-36)38-19-12-20-43-44-31-32-51-52(54(44)58-53(38)43)45-18-7-11-24-50(45)57-51/h34-54H,1-33H2.

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

N-cyclohexyl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-2'-amine has a molecular weight of 826.44 g/mol, XLogP of 15.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-2'-amine is sourced from PubChem (CID 165000916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).