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

C48H75NO2S2 — CID 164954578

IUPACN-(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
SMILESC1CCC(C2CCC(N(C3CCC4C(C3)OC3CCCCC34)C3CCCC4C5CCCCC5OC43)C3SC4C(CCC5SC6CCCCC6C54)C23)CC1
InChIInChI=1S/C48H75NO2S2/c1-2-11-28(12-3-1)30-23-25-38(48-44(30)36-24-26-43-45(47(36)53-48)35-15-6-9-20-42(35)52-43)49(29-21-22-33-31-13-4-7-18-39(31)50-41(33)27-29)37-17-10-16-34-32-14-5-8-19-40(32)51-46(34)37/h28-48H,1-27H2
InChIKeyOAHBUXMNCUILAY-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-(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

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 (PubChem CID 164954578) 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-(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.

Molecular Properties

Compound NameN-(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
PubChem CID164954578
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-(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
SMILESC1CCC(C2CCC(N(C3CCC4C(C3)OC3CCCCC34)C3CCCC4C5CCCCC5OC43)C3SC4C(CCC5SC6CCCCC6C54)C23)CC1
InChIInChI=1S/C48H75NO2S2/c1-2-11-28(12-3-1)30-23-25-38(48-44(30)36-24-26-43-45(47(36)53-48)35-15-6-9-20-42(35)52-43)49(29-21-22-33-31-13-4-7-18-39(31)50-41(33)27-29)37-17-10-16-34-32-14-5-8-19-40(32)51-46(34)37/h28-48H,1-27H2
InChIKeyOAHBUXMNCUILAY-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-(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 with MolForge

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Related Compounds

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
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-(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 164984947
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
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-(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-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)-N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-15-cyclohexyl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;N,N-bis[4-(4-cyclohexylcyclohexyl)cyclohexyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosan-22-amine;N-(4-cyclohexylcyclohexyl)-N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosan-5-amine
CID 165067752
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-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)-N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-N-(4-cyclohexylcyclohexyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;15-tert-butyl-N-(4-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-N-(4-cyclohexylcyclohexyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 164961715
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 164988265
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

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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCC(C2CCC(N(C3CCC4C(C3)OC3CCCCC34)C3CCCC4C5CCCCC5OC43)C3SC4C(CCC5SC6CCCCC6C54)C23)CC1.
What is the InChIKey of 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?
The InChIKey is OAHBUXMNCUILAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H75NO2S2/c1-2-11-28(12-3-1)30-23-25-38(48-44(30)36-24-26-43-45(47(36)53-48)35-15-6-9-20-42(35)52-43)49(29-21-22-33-31-13-4-7-18-39(31)50-41(33)27-29)37-17-10-16-34-32-14-5-8-19-40(32)51-46(34)37/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-(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?
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 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-(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 is sourced from PubChem (CID 164954578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).