5,14,23,32-tetrakis(1-adamantyloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C72H112N8O4 — CID 90802415

IUPAC5,14,23,32-tetrakis(1-adamantyloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC1CC(OC23CC4CC(CC(C4)C2)C3)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCC(OC78CC9CC(CC(C9)C7)C8)C63)C3CCCC(OC67CC8CC(CC(C8)C6)C7)C53)C3CCCC(OC56CC7CC(CC(C7)C5)C6)C43)C2C1
InChIInChI=1S/C72H112N8O4/c1-5-49-57(53(9-1)81-69-25-37-13-38(26-69)15-39(14-37)27-69)65-73-61(49)77-66-58-50(6-2-10-54(58)82-70-28-40-16-41(29-70)18-42(17-40)30-70)63(74-66)79-68-60-52(8-4-12-56(60)84-72-34-46-22-47(35-72)24-48(23-46)36-72)64(76-68)80-67-59-51(62(75-67)78-65)7-3-11-55(59)83-71-31-43-19-44(32-71)21-45(20-43)33-71/h37-68,73-80H,1-36H2
InChIKeyRQHWOUYGXWYTAB-UHFFFAOYSA-N
MW1153.74 g/mol
LogP10.46
Rot. Bonds8

About 5,14,23,32-tetrakis(1-adamantyloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

5,14,23,32-tetrakis(1-adamantyloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 90802415) has the molecular formula C72H112N8O4 and a molecular weight of 1153.74 g/mol. Its IUPAC name is 5,14,23,32-tetrakis(1-adamantyloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name5,14,23,32-tetrakis(1-adamantyloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID90802415
Molecular FormulaC72H112N8O4
Molecular Weight1153.74 g/mol
Exact Mass1152.88
IUPAC Name5,14,23,32-tetrakis(1-adamantyloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC1CC(OC23CC4CC(CC(C4)C2)C3)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCC(OC78CC9CC(CC(C9)C7)C8)C63)C3CCCC(OC67CC8CC(CC(C8)C6)C7)C53)C3CCCC(OC56CC7CC(CC(C7)C5)C6)C43)C2C1
InChIInChI=1S/C72H112N8O4/c1-5-49-57(53(9-1)81-69-25-37-13-38(26-69)15-39(14-37)27-69)65-73-61(49)77-66-58-50(6-2-10-54(58)82-70-28-40-16-41(29-70)18-42(17-40)30-70)63(74-66)79-68-60-52(8-4-12-56(60)84-72-34-46-22-47(35-72)24-48(23-46)36-72)64(76-68)80-67-59-51(62(75-67)78-65)7-3-11-55(59)83-71-31-43-19-44(32-71)21-45(20-43)33-71/h37-68,73-80H,1-36H2
InChIKeyRQHWOUYGXWYTAB-UHFFFAOYSA-N
XLogP10.46
TPSA133.16 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001153.74
LogP ≤ 510.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 5,14,23,32-tetrakis(1-adamantyloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,14,23,32-tetrakis(1-adamantyloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 5,14,23,32-tetrakis(1-adamantyloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 90802415) is 5,14,23,32-tetrakis(1-adamantyloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 5,14,23,32-tetrakis(1-adamantyloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 5,14,23,32-tetrakis(1-adamantyloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is C1CC(OC23CC4CC(CC(C4)C2)C3)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCC(OC78CC9CC(CC(C9)C7)C8)C63)C3CCCC(OC67CC8CC(CC(C8)C6)C7)C53)C3CCCC(OC56CC7CC(CC(C7)C5)C6)C43)C2C1.
What is the InChIKey of 5,14,23,32-tetrakis(1-adamantyloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is RQHWOUYGXWYTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H112N8O4/c1-5-49-57(53(9-1)81-69-25-37-13-38(26-69)15-39(14-37)27-69)65-73-61(49)77-66-58-50(6-2-10-54(58)82-70-28-40-16-41(29-70)18-42(17-40)30-70)63(74-66)79-68-60-52(8-4-12-56(60)84-72-34-46-22-47(35-72)24-48(23-46)36-72)64(76-68)80-67-59-51(62(75-67)78-65)7-3-11-55(59)83-71-31-43-19-44(32-71)21-45(20-43)33-71/h37-68,73-80H,1-36H2.
What are the key properties of 5,14,23,32-tetrakis(1-adamantyloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
5,14,23,32-tetrakis(1-adamantyloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 1153.74 g/mol, XLogP of 10.46, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14,23,32-tetrakis(1-adamantyloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 90802415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).