N-(4-cyclohexylcyclohexyl)-N-[4-(9,20-dioxapentacyclo[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-2-amine

C48H77NO3 — CID 165016978

About N-(4-cyclohexylcyclohexyl)-N-[4-(9,20-dioxapentacyclo[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-2-amine

N-(4-cyclohexylcyclohexyl)-N-[4-(9,20-dioxapentacyclo[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-2-amine (PubChem CID 165016978) has the molecular formula C48H77NO3 and a molecular weight of 716.15 g/mol. Its IUPAC name is N-(4-cyclohexylcyclohexyl)-N-[4-(9,20-dioxapentacyclo[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-2-amine.

Molecular Properties

• Compound Name: N-(4-cyclohexylcyclohexyl)-N-[4-(9,20-dioxapentacyclo[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-2-amine
• PubChem CID: 165016978
• Molecular Formula: C48H77NO3
• Molecular Weight: 716.15 g/mol
• Exact Mass: 715.59
• IUPAC Name: N-(4-cyclohexylcyclohexyl)-N-[4-(9,20-dioxapentacyclo[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-2-amine
• SMILES: C1CCC(C2CCC(N(C3CCC(C4CCCC5C6CCC7OC8CCCCC8C7C6OC45)CC3)C3CCC4OC5CCCCC5C4C3)CC2)CC1
• InChI: InChI=1S/C48H77NO3/c1-2-9-30(10-3-1)31-17-21-33(22-18-31)49(35-25-27-44-41(29-35)37-11-4-6-15-42(37)50-44)34-23-19-32(20-24-34)36-13-8-14-38-39-26-28-45-46(48(39)52-47(36)38)40-12-5-7-16-43(40)51-45/h30-48H,1-29H2
• InChIKey: DJKCYRKFQWTEQV-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.15
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylcyclohexyl)-N-[4-(9,20-dioxapentacyclo[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-2-amine?

The IUPAC name of N-(4-cyclohexylcyclohexyl)-N-[4-(9,20-dioxapentacyclo[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-2-amine (CID 165016978) is N-(4-cyclohexylcyclohexyl)-N-[4-(9,20-dioxapentacyclo[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-2-amine.

What is the SMILES notation for N-(4-cyclohexylcyclohexyl)-N-[4-(9,20-dioxapentacyclo[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-2-amine?

The canonical SMILES for N-(4-cyclohexylcyclohexyl)-N-[4-(9,20-dioxapentacyclo[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-2-amine is C1CCC(C2CCC(N(C3CCC(C4CCCC5C6CCC7OC8CCCCC8C7C6OC45)CC3)C3CCC4OC5CCCCC5C4C3)CC2)CC1.

What is the InChIKey of N-(4-cyclohexylcyclohexyl)-N-[4-(9,20-dioxapentacyclo[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-2-amine?

The InChIKey is DJKCYRKFQWTEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H77NO3/c1-2-9-30(10-3-1)31-17-21-33(22-18-31)49(35-25-27-44-41(29-35)37-11-4-6-15-42(37)50-44)34-23-19-32(20-24-34)36-13-8-14-38-39-26-28-45-46(48(39)52-47(36)38)40-12-5-7-16-43(40)51-45/h30-48H,1-29H2.

What are the key properties of N-(4-cyclohexylcyclohexyl)-N-[4-(9,20-dioxapentacyclo[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-2-amine?

N-(4-cyclohexylcyclohexyl)-N-[4-(9,20-dioxapentacyclo[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-2-amine has a molecular weight of 716.15 g/mol, XLogP of 11.28, 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-(9,20-dioxapentacyclo[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-2-amine is sourced from PubChem (CID 165016978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).