N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-amine

C57H91NS2 — CID 165100836

About N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-amine

N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-amine (PubChem CID 165100836) has the molecular formula C57H91NS2 and a molecular weight of 854.50 g/mol. Its IUPAC name is N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-amine.

Molecular Properties

• Compound Name: N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-amine
• PubChem CID: 165100836
• Molecular Formula: C57H91NS2
• Molecular Weight: 854.50 g/mol
• Exact Mass: 853.66
• IUPAC Name: N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-amine
• SMILES: C1CCC2C(C1)CC1CC(N(C3CCC(C4CC5CCCCC5C5CCCCC45)CC3)C3CCC(C4CCCC5C6CCC7SC8CCCCC8C7C6SC45)CC3)CCC12
• InChI: InChI=1S/C57H91NS2/c1-3-12-43-37(10-1)32-39-33-42(28-29-45(39)43)58(41-26-22-36(23-27-41)52-34-38-11-2-4-13-44(38)47-14-5-6-15-48(47)52)40-24-20-35(21-25-40)46-17-9-18-49-50-30-31-54-55(57(50)60-56(46)49)51-16-7-8-19-53(51)59-54/h35-57H,1-34H2
• InChIKey: HVTLSEPIJRICEE-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.50
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-amine?

The IUPAC name of N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-amine (CID 165100836) is N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-amine.

What is the SMILES notation for N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-amine?

The canonical SMILES for N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-amine is C1CCC2C(C1)CC1CC(N(C3CCC(C4CC5CCCCC5C5CCCCC45)CC3)C3CCC(C4CCCC5C6CCC7SC8CCCCC8C7C6SC45)CC3)CCC12.

What is the InChIKey of N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-amine?

The InChIKey is HVTLSEPIJRICEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H91NS2/c1-3-12-43-37(10-1)32-39-33-42(28-29-45(39)43)58(41-26-22-36(23-27-41)52-34-38-11-2-4-13-44(38)47-14-5-6-15-48(47)52)40-24-20-35(21-25-40)46-17-9-18-49-50-30-31-54-55(57(50)60-56(46)49)51-16-7-8-19-53(51)59-54/h35-57H,1-34H2.

What are the key properties of N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-amine?

N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-amine has a molecular weight of 854.50 g/mol, XLogP of 15.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-amine is sourced from PubChem (CID 165100836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).