N-(4-cyclohexylcyclohexyl)-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-dodecahydrodibenzothiophen-1-amine

C48H77NOS2 — CID 164958064

IUPACN-(4-cyclohexylcyclohexyl)-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-dodecahydrodibenzothiophen-1-amine
SMILESC1CCC(C2CCC(N(C3CCC(C4CCCC5C6CCC7SC8CCCCC8C7C6OC45)CC3)C3CCCC4SC5CCCCC5C43)CC2)CC1
InChIInChI=1S/C48H77NOS2/c1-2-10-30(11-3-1)31-20-24-33(25-21-31)49(40-16-9-19-43-45(40)38-12-4-6-17-41(38)51-43)34-26-22-32(23-27-34)35-14-8-15-36-37-28-29-44-46(48(37)50-47(35)36)39-13-5-7-18-42(39)52-44/h30-48H,1-29H2
InChIKeyJTFHCRUFOKVUID-UHFFFAOYSA-N
MW748.28 g/mol
LogP12.71
Rot. Bonds5

About N-(4-cyclohexylcyclohexyl)-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-dodecahydrodibenzothiophen-1-amine

N-(4-cyclohexylcyclohexyl)-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-dodecahydrodibenzothiophen-1-amine (PubChem CID 164958064) has the molecular formula C48H77NOS2 and a molecular weight of 748.28 g/mol. Its IUPAC name is N-(4-cyclohexylcyclohexyl)-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-dodecahydrodibenzothiophen-1-amine.

Molecular Properties

Compound NameN-(4-cyclohexylcyclohexyl)-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-dodecahydrodibenzothiophen-1-amine
PubChem CID164958064
Molecular FormulaC48H77NOS2
Molecular Weight748.28 g/mol
Exact Mass747.54
IUPAC NameN-(4-cyclohexylcyclohexyl)-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-dodecahydrodibenzothiophen-1-amine
SMILESC1CCC(C2CCC(N(C3CCC(C4CCCC5C6CCC7SC8CCCCC8C7C6OC45)CC3)C3CCCC4SC5CCCCC5C43)CC2)CC1
InChIInChI=1S/C48H77NOS2/c1-2-10-30(11-3-1)31-20-24-33(25-21-31)49(40-16-9-19-43-45(40)38-12-4-6-17-41(38)51-43)34-26-22-32(23-27-34)35-14-8-15-36-37-28-29-44-46(48(37)50-47(35)36)39-13-5-7-18-42(39)52-44/h30-48H,1-29H2
InChIKeyJTFHCRUFOKVUID-UHFFFAOYSA-N
XLogP12.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.28
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(4-cyclohexylcyclohexyl)-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-dodecahydrodibenzothiophen-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylcyclohexyl)-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-dodecahydrodibenzothiophen-1-amine?
The IUPAC name of N-(4-cyclohexylcyclohexyl)-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-dodecahydrodibenzothiophen-1-amine (CID 164958064) is N-(4-cyclohexylcyclohexyl)-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-dodecahydrodibenzothiophen-1-amine.
What is the SMILES notation for N-(4-cyclohexylcyclohexyl)-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-dodecahydrodibenzothiophen-1-amine?
The canonical SMILES for N-(4-cyclohexylcyclohexyl)-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-dodecahydrodibenzothiophen-1-amine is C1CCC(C2CCC(N(C3CCC(C4CCCC5C6CCC7SC8CCCCC8C7C6OC45)CC3)C3CCCC4SC5CCCCC5C43)CC2)CC1.
What is the InChIKey of N-(4-cyclohexylcyclohexyl)-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-dodecahydrodibenzothiophen-1-amine?
The InChIKey is JTFHCRUFOKVUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H77NOS2/c1-2-10-30(11-3-1)31-20-24-33(25-21-31)49(40-16-9-19-43-45(40)38-12-4-6-17-41(38)51-43)34-26-22-32(23-27-34)35-14-8-15-36-37-28-29-44-46(48(37)50-47(35)36)39-13-5-7-18-42(39)52-44/h30-48H,1-29H2.
What are the key properties of N-(4-cyclohexylcyclohexyl)-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-dodecahydrodibenzothiophen-1-amine?
N-(4-cyclohexylcyclohexyl)-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-dodecahydrodibenzothiophen-1-amine has a molecular weight of 748.28 g/mol, XLogP of 12.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylcyclohexyl)-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-dodecahydrodibenzothiophen-1-amine is sourced from PubChem (CID 164958064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).