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

C54H87NO2S — CID 164987274

IUPACN-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)cyclohexyl]-4-cyclohexyl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine
SMILESC1CCC(C2CCC(N(C3CCC(C4CCCC5C6CCC7SC8CCCCC8C7C6OC45)CC3)C3CCC(C4CCCC5OC6CCCCC6C54)CC3)CC2)CC1
InChIInChI=1S/C54H87NO2S/c1-2-10-34(11-3-1)35-20-26-38(27-21-35)55(39-28-22-36(23-29-39)41-14-9-18-48-51(41)45-12-4-6-17-47(45)56-48)40-30-24-37(25-31-40)42-15-8-16-43-44-32-33-50-52(54(44)57-53(42)43)46-13-5-7-19-49(46)58-50/h34-54H,1-33H2
InChIKeyGQYGPCWOJLXGOF-UHFFFAOYSA-N
MW814.36 g/mol
LogP13.80
Rot. Bonds6

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

N-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)cyclohexyl]-4-cyclohexyl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine (PubChem CID 164987274) has the molecular formula C54H87NO2S and a molecular weight of 814.36 g/mol. Its IUPAC name is N-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)cyclohexyl]-4-cyclohexyl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)cyclohexyl]-4-cyclohexyl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine
PubChem CID164987274
Molecular FormulaC54H87NO2S
Molecular Weight814.36 g/mol
Exact Mass813.65
IUPAC NameN-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)cyclohexyl]-4-cyclohexyl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine
SMILESC1CCC(C2CCC(N(C3CCC(C4CCCC5C6CCC7SC8CCCCC8C7C6OC45)CC3)C3CCC(C4CCCC5OC6CCCCC6C54)CC3)CC2)CC1
InChIInChI=1S/C54H87NO2S/c1-2-10-34(11-3-1)35-20-26-38(27-21-35)55(39-28-22-36(23-29-39)41-14-9-18-48-51(41)45-12-4-6-17-47(45)56-48)40-30-24-37(25-31-40)42-15-8-16-43-44-32-33-50-52(54(44)57-53(42)43)46-13-5-7-19-49(46)58-50/h34-54H,1-33H2
InChIKeyGQYGPCWOJLXGOF-UHFFFAOYSA-N
XLogP13.80
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.36
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)cyclohexyl]-4-cyclohexyl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine?
The IUPAC name of N-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)cyclohexyl]-4-cyclohexyl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine (CID 164987274) is N-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)cyclohexyl]-4-cyclohexyl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine.
What is the SMILES notation for N-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)cyclohexyl]-4-cyclohexyl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine?
The canonical SMILES for N-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)cyclohexyl]-4-cyclohexyl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine is C1CCC(C2CCC(N(C3CCC(C4CCCC5C6CCC7SC8CCCCC8C7C6OC45)CC3)C3CCC(C4CCCC5OC6CCCCC6C54)CC3)CC2)CC1.
What is the InChIKey of N-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)cyclohexyl]-4-cyclohexyl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine?
The InChIKey is GQYGPCWOJLXGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H87NO2S/c1-2-10-34(11-3-1)35-20-26-38(27-21-35)55(39-28-22-36(23-29-39)41-14-9-18-48-51(41)45-12-4-6-17-47(45)56-48)40-30-24-37(25-31-40)42-15-8-16-43-44-32-33-50-52(54(44)57-53(42)43)46-13-5-7-19-49(46)58-50/h34-54H,1-33H2.
What are the key properties of N-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)cyclohexyl]-4-cyclohexyl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine?
N-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)cyclohexyl]-4-cyclohexyl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine has a molecular weight of 814.36 g/mol, XLogP of 13.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)cyclohexyl]-4-cyclohexyl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine is sourced from PubChem (CID 164987274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).