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

C49H77NS2 — CID 165073557

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

N-cyclohexyl-N-(9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-4'-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine (PubChem CID 165073557) has the molecular formula C49H77NS2 and a molecular weight of 744.30 g/mol. Its IUPAC name is N-cyclohexyl-N-(9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-4'-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine.

Molecular Properties

• Compound Name: N-cyclohexyl-N-(9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-4'-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
• PubChem CID: 165073557
• Molecular Formula: C49H77NS2
• Molecular Weight: 744.30 g/mol
• Exact Mass: 743.55
• IUPAC Name: N-cyclohexyl-N-(9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-4'-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
• SMILES: C1CCC(N(C2CCCC3C4CCC5SC6CCCCC6C5C4SC32)C2CCCC3C2C2CCCCC2C32C3CCCCC3C3CCCCC32)CC1
• InChI: InChI=1S/C49H77NS2/c1-2-14-30(15-3-1)50(42-26-12-20-33-34-28-29-44-46(48(34)52-47(33)42)36-19-7-11-27-43(36)51-44)41-25-13-24-40-45(41)35-18-6-10-23-39(35)49(40)37-21-8-4-16-31(37)32-17-5-9-22-38(32)49/h30-48H,1-29H2
• InChIKey: VPRUGKBPFVSQAX-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.30
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-N-(9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-4'-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine (CID 165073557) is N-cyclohexyl-N-(9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-4'-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine.

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

The canonical SMILES for N-cyclohexyl-N-(9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-4'-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine is C1CCC(N(C2CCCC3C4CCC5SC6CCCCC6C5C4SC32)C2CCCC3C2C2CCCCC2C32C3CCCCC3C3CCCCC32)CC1.

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

The InChIKey is VPRUGKBPFVSQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H77NS2/c1-2-14-30(15-3-1)50(42-26-12-20-33-34-28-29-44-46(48(34)52-47(33)42)36-19-7-11-27-43(36)51-44)41-25-13-24-40-45(41)35-18-6-10-23-39(35)49(40)37-21-8-4-16-31(37)32-17-5-9-22-38(32)49/h30-48H,1-29H2.

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

N-cyclohexyl-N-(9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-4'-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine has a molecular weight of 744.30 g/mol, XLogP of 13.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-(9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-4'-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine is sourced from PubChem (CID 165073557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).