N,N-bis[4-(4-cyclohexylcyclohexyl)cyclohexyl]-3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine

C60H99NS2 — CID 164976824

About N,N-bis[4-(4-cyclohexylcyclohexyl)cyclohexyl]-3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine

N,N-bis[4-(4-cyclohexylcyclohexyl)cyclohexyl]-3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine (PubChem CID 164976824) has the molecular formula C60H99NS2 and a molecular weight of 898.59 g/mol. Its IUPAC name is N,N-bis[4-(4-cyclohexylcyclohexyl)cyclohexyl]-3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine.

Molecular Properties

• Compound Name: N,N-bis[4-(4-cyclohexylcyclohexyl)cyclohexyl]-3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine
• PubChem CID: 164976824
• Molecular Formula: C60H99NS2
• Molecular Weight: 898.59 g/mol
• Exact Mass: 897.72
• IUPAC Name: N,N-bis[4-(4-cyclohexylcyclohexyl)cyclohexyl]-3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine
• SMILES: C1CCC(C2CCC(C3CCC(N(C4CCC(C5CCC(C6CCCCC6)CC5)CC4)C4CCCC(C5CCCC6C7CCC8SC9CCCCC9C8C7SC56)C4)CC3)CC2)CC1
• InChI: InChI=1S/C60H99NS2/c1-3-11-40(12-4-1)42-21-25-44(26-22-42)46-29-33-49(34-30-46)61(50-35-31-47(32-36-50)45-27-23-43(24-28-45)41-13-5-2-6-14-41)51-16-9-15-48(39-51)52-18-10-19-53-54-37-38-57-58(60(54)63-59(52)53)55-17-7-8-20-56(55)62-57/h40-60H,1-39H2
• InChIKey: SPTHTHOTIYWZJK-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.59
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-(4-cyclohexylcyclohexyl)cyclohexyl]-3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine?

The IUPAC name of N,N-bis[4-(4-cyclohexylcyclohexyl)cyclohexyl]-3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine (CID 164976824) is N,N-bis[4-(4-cyclohexylcyclohexyl)cyclohexyl]-3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine.

What is the SMILES notation for N,N-bis[4-(4-cyclohexylcyclohexyl)cyclohexyl]-3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine?

The canonical SMILES for N,N-bis[4-(4-cyclohexylcyclohexyl)cyclohexyl]-3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine is C1CCC(C2CCC(C3CCC(N(C4CCC(C5CCC(C6CCCCC6)CC5)CC4)C4CCCC(C5CCCC6C7CCC8SC9CCCCC9C8C7SC56)C4)CC3)CC2)CC1.

What is the InChIKey of N,N-bis[4-(4-cyclohexylcyclohexyl)cyclohexyl]-3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine?

The InChIKey is SPTHTHOTIYWZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H99NS2/c1-3-11-40(12-4-1)42-21-25-44(26-22-42)46-29-33-49(34-30-46)61(50-35-31-47(32-36-50)45-27-23-43(24-28-45)41-13-5-2-6-14-41)51-16-9-15-48(39-51)52-18-10-19-53-54-37-38-57-58(60(54)63-59(52)53)55-17-7-8-20-56(55)62-57/h40-60H,1-39H2.

What are the key properties of N,N-bis[4-(4-cyclohexylcyclohexyl)cyclohexyl]-3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine?

N,N-bis[4-(4-cyclohexylcyclohexyl)cyclohexyl]-3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine has a molecular weight of 898.59 g/mol, XLogP of 17.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[4-(4-cyclohexylcyclohexyl)cyclohexyl]-3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine is sourced from PubChem (CID 164976824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).