N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-amine

C61H97NO2S — CID 164984190

About N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-amine

N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-amine (PubChem CID 164984190) has the molecular formula C61H97NO2S and a molecular weight of 908.52 g/mol. Its IUPAC name is N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-amine.

Molecular Properties

• Compound Name: N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-amine
• PubChem CID: 164984190
• Molecular Formula: C61H97NO2S
• Molecular Weight: 908.52 g/mol
• Exact Mass: 907.72
• IUPAC Name: N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-amine
• SMILES: C1CCC(C2(C3CCCCC3)C3CCCCC3C3CCC(N(C4CCC(C5CCCC6C7CCC8SC9CCCCC9C8C7OC56)CC4)C4CCC5C(C4)OC4CCCCC45)CC32)CC1
• InChI: InChI=1S/C61H97NO2S/c1-3-14-39(15-4-1)61(40-16-5-2-6-17-40)52-23-10-7-18-45(52)46-32-30-42(36-53(46)61)62(43-31-33-48-47-19-8-11-24-54(47)63-55(48)37-43)41-28-26-38(27-29-41)44-21-13-22-49-50-34-35-57-58(60(50)64-59(44)49)51-20-9-12-25-56(51)65-57/h38-60H,1-37H2
• InChIKey: RVLFXJPSSVPIOJ-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 21.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.52
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-amine (CID 164984190) is N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-amine.

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

The canonical SMILES for N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-amine is C1CCC(C2(C3CCCCC3)C3CCCCC3C3CCC(N(C4CCC(C5CCCC6C7CCC8SC9CCCCC9C8C7OC56)CC4)C4CCC5C(C4)OC4CCCCC45)CC32)CC1.

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

The InChIKey is RVLFXJPSSVPIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H97NO2S/c1-3-14-39(15-4-1)61(40-16-5-2-6-17-40)52-23-10-7-18-45(52)46-32-30-42(36-53(46)61)62(43-31-33-48-47-19-8-11-24-54(47)63-55(48)37-43)41-28-26-38(27-29-41)44-21-13-22-49-50-34-35-57-58(60(50)64-59(44)49)51-20-9-12-25-56(51)65-57/h38-60H,1-37H2.

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

N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-amine has a molecular weight of 908.52 g/mol, XLogP of 15.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-amine is sourced from PubChem (CID 164984190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).