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

C55H89NOS — CID 165050218

IUPACN,9,9-tricyclohexyl-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-amine
SMILESC1CCC(N(C2CCCC(C3CCCC4C5CCC6OC7CCCCC7C6C5SC34)C2)C2CCC3C4CCCCC4C(C4CCCCC4)(C4CCCCC4)C3C2)CC1
InChIInChI=1S/C55H89NOS/c1-4-17-37(18-5-1)55(38-19-6-2-7-20-38)48-28-12-10-24-43(48)44-31-30-41(35-49(44)55)56(39-21-8-3-9-22-39)40-23-14-16-36(34-40)42-26-15-27-45-46-32-33-51-52(54(46)58-53(42)45)47-25-11-13-29-50(47)57-51/h36-54H,1-35H2
InChIKeyMPZUHBJGYQJGHE-UHFFFAOYSA-N
MW812.39 g/mol
LogP14.82
Rot. Bonds6

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

N,9,9-tricyclohexyl-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-amine (PubChem CID 165050218) has the molecular formula C55H89NOS and a molecular weight of 812.39 g/mol. Its IUPAC name is N,9,9-tricyclohexyl-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-amine.

Molecular Properties

Compound NameN,9,9-tricyclohexyl-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-amine
PubChem CID165050218
Molecular FormulaC55H89NOS
Molecular Weight812.39 g/mol
Exact Mass811.67
IUPAC NameN,9,9-tricyclohexyl-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-amine
SMILESC1CCC(N(C2CCCC(C3CCCC4C5CCC6OC7CCCCC7C6C5SC34)C2)C2CCC3C4CCCCC4C(C4CCCCC4)(C4CCCCC4)C3C2)CC1
InChIInChI=1S/C55H89NOS/c1-4-17-37(18-5-1)55(38-19-6-2-7-20-38)48-28-12-10-24-43(48)44-31-30-41(35-49(44)55)56(39-21-8-3-9-22-39)40-23-14-16-36(34-40)42-26-15-27-45-46-32-33-51-52(54(46)58-53(42)45)47-25-11-13-29-50(47)57-51/h36-54H,1-35H2
InChIKeyMPZUHBJGYQJGHE-UHFFFAOYSA-N
XLogP14.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.39
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-(3-cyclohexylcyclohexyl)-N-(4-cyclohexylcyclohexyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 164965456
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[3-(9-oxa-20-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-dodecahydrodibenzothiophen-4-amine
CID 165085568
N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)-N-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-amine
CID 165073558
N-cyclohexyl-4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-N-[4-(2,4,6-trifluorocyclohexyl)cyclohexyl]cyclohexan-1-amine
CID 165021806
N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 165006459
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)-N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 165026793
N-cyclohexyl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-2'-amine
CID 165000916
N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-N-cyclohexyl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-N-cyclohexyl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;N-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-3-yl)-N-cyclohexyl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;N,N-dicyclohexyl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 165055213
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
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
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-amine
CID 165020562
N-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-N-[4-(9-oxa-20-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-dodecahydrodibenzothiophen-4-amine
CID 165007976

Frequently Asked Questions

What is the IUPAC name of N,9,9-tricyclohexyl-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-amine?
The IUPAC name of N,9,9-tricyclohexyl-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-amine (CID 165050218) is N,9,9-tricyclohexyl-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-amine.
What is the SMILES notation for N,9,9-tricyclohexyl-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-amine?
The canonical SMILES for N,9,9-tricyclohexyl-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-amine is C1CCC(N(C2CCCC(C3CCCC4C5CCC6OC7CCCCC7C6C5SC34)C2)C2CCC3C4CCCCC4C(C4CCCCC4)(C4CCCCC4)C3C2)CC1.
What is the InChIKey of N,9,9-tricyclohexyl-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-amine?
The InChIKey is MPZUHBJGYQJGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H89NOS/c1-4-17-37(18-5-1)55(38-19-6-2-7-20-38)48-28-12-10-24-43(48)44-31-30-41(35-49(44)55)56(39-21-8-3-9-22-39)40-23-14-16-36(34-40)42-26-15-27-45-46-32-33-51-52(54(46)58-53(42)45)47-25-11-13-29-50(47)57-51/h36-54H,1-35H2.
What are the key properties of N,9,9-tricyclohexyl-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-amine?
N,9,9-tricyclohexyl-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-amine has a molecular weight of 812.39 g/mol, XLogP of 14.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,9,9-tricyclohexyl-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-amine is sourced from PubChem (CID 165050218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).