6,15,24,33-Tetrakis(phenylmethoxy)-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

C60H80N8O4 — CID 173466945

IUPAC6,15,24,33-tetrakis(phenylmethoxy)-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
SMILESC1CC2C(CC1OCC3=CC=CC=C3)C4NC5C6CCC(CC6C(N5)NC7C8CCC(CC8C(N7)NC9C1CCC(CC1C(N9)NC2N4)OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1
InChIInChI=1S/C60H80N8O4/c1-5-13-37(14-6-1)33-69-41-21-25-45-49(29-41)57-61-53(45)66-58-51-31-43(71-35-39-17-9-3-10-18-39)23-27-47(51)55(63-58)68-60-52-32-44(72-36-40-19-11-4-12-20-40)24-28-48(52)56(64-60)67-59-50-30-42(22-26-46(50)54(62-59)65-57)70-34-38-15-7-2-8-16-38/h1-20,41-68H,21-36H2
InChIKeyIUEBWLIPLXDTMT-UHFFFAOYSA-N
MW977.30 g/mol
LogP8.10
Rot. Bonds12

About 6,15,24,33-Tetrakis(phenylmethoxy)-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

6,15,24,33-Tetrakis(phenylmethoxy)-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 173466945) has the molecular formula C60H80N8O4 and a molecular weight of 977.30 g/mol. Its IUPAC name is 6,15,24,33-tetrakis(phenylmethoxy)-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 Name6,15,24,33-Tetrakis(phenylmethoxy)-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 CID173466945
Molecular FormulaC60H80N8O4
Molecular Weight977.30 g/mol
Exact Mass976.63
IUPAC Name6,15,24,33-tetrakis(phenylmethoxy)-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
SMILESC1CC2C(CC1OCC3=CC=CC=C3)C4NC5C6CCC(CC6C(N5)NC7C8CCC(CC8C(N7)NC9C1CCC(CC1C(N9)NC2N4)OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1
InChIInChI=1S/C60H80N8O4/c1-5-13-37(14-6-1)33-69-41-21-25-45-49(29-41)57-61-53(45)66-58-51-31-43(71-35-39-17-9-3-10-18-39)23-27-47(51)55(63-58)68-60-52-32-44(72-36-40-19-11-4-12-20-40)24-28-48(52)56(64-60)67-59-50-30-42(22-26-46(50)54(62-59)65-57)70-34-38-15-7-2-8-16-38/h1-20,41-68H,21-36H2
InChIKeyIUEBWLIPLXDTMT-UHFFFAOYSA-N
XLogP8.10
TPSA133.00 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms72
Complexity1450

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500977.30
LogP ≤ 58.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 6,15,24,33-Tetrakis(phenylmethoxy)-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 6,15,24,33-Tetrakis(phenylmethoxy)-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 6,15,24,33-Tetrakis(phenylmethoxy)-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 173466945) is 6,15,24,33-tetrakis(phenylmethoxy)-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 6,15,24,33-Tetrakis(phenylmethoxy)-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 6,15,24,33-Tetrakis(phenylmethoxy)-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 C1CC2C(CC1OCC3=CC=CC=C3)C4NC5C6CCC(CC6C(N5)NC7C8CCC(CC8C(N7)NC9C1CCC(CC1C(N9)NC2N4)OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1.
What is the InChIKey of 6,15,24,33-Tetrakis(phenylmethoxy)-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 IUEBWLIPLXDTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H80N8O4/c1-5-13-37(14-6-1)33-69-41-21-25-45-49(29-41)57-61-53(45)66-58-51-31-43(71-35-39-17-9-3-10-18-39)23-27-47(51)55(63-58)68-60-52-32-44(72-36-40-19-11-4-12-20-40)24-28-48(52)56(64-60)67-59-50-30-42(22-26-46(50)54(62-59)65-57)70-34-38-15-7-2-8-16-38/h1-20,41-68H,21-36H2.
What are the key properties of 6,15,24,33-Tetrakis(phenylmethoxy)-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?
6,15,24,33-Tetrakis(phenylmethoxy)-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 977.30 g/mol, XLogP of 8.10, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15,24,33-Tetrakis(phenylmethoxy)-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 173466945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).