N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-[4-(9,20-dithiapentacyclo[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-4-amine

C48H75NO2S2 — CID 164967103

IUPACN-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-[4-(9,20-dithiapentacyclo[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-4-amine
SMILESC1CCC2C(C1)OC1C2CCCC1N(C1CCC(C2CCCC3C4CCC5SC6CCCCC6C5C4SC23)CC1)C1CCCC2C3CCCCC3OC21
InChIInChI=1S/C48H75NO2S2/c1-4-19-40-31(10-1)33-14-8-17-38(45(33)50-40)49(39-18-9-15-34-32-11-2-5-20-41(32)51-46(34)39)29-24-22-28(23-25-29)30-13-7-16-35-36-26-27-43-44(48(36)53-47(30)35)37-12-3-6-21-42(37)52-43/h28-48H,1-27H2
InChIKeyZNCJKFUDZFVFQL-UHFFFAOYSA-N
MW762.27 g/mol
LogP11.70
Rot. Bonds4

About N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-[4-(9,20-dithiapentacyclo[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-4-amine

N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-[4-(9,20-dithiapentacyclo[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-4-amine (PubChem CID 164967103) has the molecular formula C48H75NO2S2 and a molecular weight of 762.27 g/mol. Its IUPAC name is N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-[4-(9,20-dithiapentacyclo[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-4-amine.

Molecular Properties

Compound NameN-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-[4-(9,20-dithiapentacyclo[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-4-amine
PubChem CID164967103
Molecular FormulaC48H75NO2S2
Molecular Weight762.27 g/mol
Exact Mass761.52
IUPAC NameN-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-[4-(9,20-dithiapentacyclo[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-4-amine
SMILESC1CCC2C(C1)OC1C2CCCC1N(C1CCC(C2CCCC3C4CCC5SC6CCCCC6C5C4SC23)CC1)C1CCCC2C3CCCCC3OC21
InChIInChI=1S/C48H75NO2S2/c1-4-19-40-31(10-1)33-14-8-17-38(45(33)50-40)49(39-18-9-15-34-32-11-2-5-20-41(32)51-46(34)39)29-24-22-28(23-25-29)30-13-7-16-35-36-26-27-43-44(48(36)53-47(30)35)37-12-3-6-21-42(37)52-43/h28-48H,1-27H2
InChIKeyZNCJKFUDZFVFQL-UHFFFAOYSA-N
XLogP11.70
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.27
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-[4-(9,20-dithiapentacyclo[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-4-amine with MolForge

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Related Compounds

N-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[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 165018760
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-(15-cyclohexyl-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 164954578
N,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine
CID 165030100
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-N-(17-thiatetracyclo[8.7.0.03,8.011,16]heptadecan-15-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;N-(6-cyclohexyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-N-(4-cyclohexylcyclohexyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;6-cyclohexyl-N-(4-cyclohexylcyclohexyl)-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-4-amine;N-(4-cyclohexylcyclohexyl)-N-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-7-amine
CID 164981956
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
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,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine;N,N-bis(4-cyclohexylcyclohexyl)-2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine;4-cyclohexyl-N-(4-cyclohexylcyclohexyl)-N-[4-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexyl]cyclohexan-1-amine
CID 165039625
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-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 165080182
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-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;N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-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-4-amine;15-tert-butyl-N-(4-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-N-(4-cyclohexylcyclohexyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;N-(4-cyclohexylcyclohexyl)-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-2-amine
CID 164996784
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-amine
CID 165008103
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-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-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 165042610

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-[4-(9,20-dithiapentacyclo[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-4-amine?
The IUPAC name of N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-[4-(9,20-dithiapentacyclo[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-4-amine (CID 164967103) is N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-[4-(9,20-dithiapentacyclo[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-4-amine.
What is the SMILES notation for N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-[4-(9,20-dithiapentacyclo[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-4-amine?
The canonical SMILES for N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-[4-(9,20-dithiapentacyclo[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-4-amine is C1CCC2C(C1)OC1C2CCCC1N(C1CCC(C2CCCC3C4CCC5SC6CCCCC6C5C4SC23)CC1)C1CCCC2C3CCCCC3OC21.
What is the InChIKey of N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-[4-(9,20-dithiapentacyclo[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-4-amine?
The InChIKey is ZNCJKFUDZFVFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H75NO2S2/c1-4-19-40-31(10-1)33-14-8-17-38(45(33)50-40)49(39-18-9-15-34-32-11-2-5-20-41(32)51-46(34)39)29-24-22-28(23-25-29)30-13-7-16-35-36-26-27-43-44(48(36)53-47(30)35)37-12-3-6-21-42(37)52-43/h28-48H,1-27H2.
What are the key properties of N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-[4-(9,20-dithiapentacyclo[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-4-amine?
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-[4-(9,20-dithiapentacyclo[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-4-amine has a molecular weight of 762.27 g/mol, XLogP of 11.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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-dodecahydrodibenzofuran-4-yl)-N-[4-(9,20-dithiapentacyclo[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-4-amine is sourced from PubChem (CID 164967103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).