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

C48H77NS3 — CID 164988265

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

N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine (PubChem CID 164988265) has the molecular formula C48H77NS3 and a molecular weight of 764.35 g/mol. Its IUPAC name is N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine.

Molecular Properties

• Compound Name: N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
• PubChem CID: 164988265
• Molecular Formula: C48H77NS3
• Molecular Weight: 764.35 g/mol
• Exact Mass: 763.52
• IUPAC Name: N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
• SMILES: C1CCC(C2CCCCC2C2CCC(N(C3CCC4SC5CCCCC5C4C3)C3CCCC4C5CCC6SC7CCCCC7C6C5SC43)CC2)CC1
• InChI: InChI=1S/C48H77NS3/c1-2-11-30(12-3-1)34-13-4-5-14-35(34)31-21-23-32(24-22-31)49(33-25-27-44-40(29-33)36-15-6-8-19-42(36)50-44)41-18-10-17-37-38-26-28-45-46(48(38)52-47(37)41)39-16-7-9-20-43(39)51-45/h30-48H,1-29H2
• InChIKey: BPWQFKMGMXLLKA-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 3.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.35
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine (CID 164988265) is N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine.

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

The canonical SMILES for N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine is C1CCC(C2CCCCC2C2CCC(N(C3CCC4SC5CCCCC5C4C3)C3CCCC4C5CCC6SC7CCCCC7C6C5SC43)CC2)CC1.

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

The InChIKey is BPWQFKMGMXLLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H77NS3/c1-2-11-30(12-3-1)34-13-4-5-14-35(34)31-21-23-32(24-22-31)49(33-25-27-44-40(29-33)36-15-6-8-19-42(36)50-44)41-18-10-17-37-38-26-28-45-46(48(38)52-47(37)41)39-16-7-9-20-43(39)51-45/h30-48H,1-29H2.

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

N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine has a molecular weight of 764.35 g/mol, XLogP of 13.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine is sourced from PubChem (CID 164988265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).