14-[4-(4-tert-butylphenoxy)phenyl]-11-N,17-N,14-tris(4-tert-butylphenyl)-11-N,17-N-bis(3-fluorophenyl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-11,17-diamine

C81H74F2N2O2 — CID 163665988

About 14-[4-(4-tert-butylphenoxy)phenyl]-11-N,17-N,14-tris(4-tert-butylphenyl)-11-N,17-N-bis(3-fluorophenyl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-11,17-diamine

14-[4-(4-tert-butylphenoxy)phenyl]-11-N,17-N,14-tris(4-tert-butylphenyl)-11-N,17-N-bis(3-fluorophenyl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-11,17-diamine (PubChem CID 163665988) has the molecular formula C81H74F2N2O2 and a molecular weight of 1145.49 g/mol. Its IUPAC name is 14-[4-(4-tert-butylphenoxy)phenyl]-11-N,17-N,14-tris(4-tert-butylphenyl)-11-N,17-N-bis(3-fluorophenyl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-11,17-diamine.

Molecular Properties

• Compound Name: 14-[4-(4-tert-butylphenoxy)phenyl]-11-N,17-N,14-tris(4-tert-butylphenyl)-11-N,17-N-bis(3-fluorophenyl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-11,17-diamine
• PubChem CID: 163665988
• Molecular Formula: C81H74F2N2O2
• Molecular Weight: 1145.49 g/mol
• Exact Mass: 1144.57
• IUPAC Name: 14-[4-(4-tert-butylphenoxy)phenyl]-11-N,17-N,14-tris(4-tert-butylphenyl)-11-N,17-N-bis(3-fluorophenyl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-11,17-diamine
• SMILES: CC(C)(C)c1ccc(Oc2ccc(C3(c4ccc(C(C)(C)C)cc4)c4cc(N(c5ccc(C(C)(C)C)cc5)c5cccc(F)c5)c5ccccc5c4-c4c3cc(N(c3ccc(C(C)(C)C)cc3)c3cccc(F)c3)c3oc5ccccc5c43)cc2)cc1
• InChI: InChI=1S/C81H74F2N2O2/c1-77(2,3)51-27-29-55(30-28-51)81(56-37-45-64(46-38-56)86-63-43-35-54(36-44-63)80(10,11)12)68-49-70(84(61-21-17-19-57(82)47-61)59-39-31-52(32-40-59)78(4,5)6)65-23-13-14-24-66(65)73(68)75-69(81)50-71(76-74(75)67-25-15-16-26-72(67)87-76)85(62-22-18-20-58(83)48-62)60-41-33-53(34-42-60)79(7,8)9/h13-50H,1-12H3
• InChIKey: MBSQWZSFLBYJHE-UHFFFAOYSA-N
• XLogP: 23.30
• TPSA: 28.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.49
LogP ≤ 5	23.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14-[4-(4-tert-butylphenoxy)phenyl]-11-N,17-N,14-tris(4-tert-butylphenyl)-11-N,17-N-bis(3-fluorophenyl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-11,17-diamine?

The IUPAC name of 14-[4-(4-tert-butylphenoxy)phenyl]-11-N,17-N,14-tris(4-tert-butylphenyl)-11-N,17-N-bis(3-fluorophenyl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-11,17-diamine (CID 163665988) is 14-[4-(4-tert-butylphenoxy)phenyl]-11-N,17-N,14-tris(4-tert-butylphenyl)-11-N,17-N-bis(3-fluorophenyl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-11,17-diamine.

What is the SMILES notation for 14-[4-(4-tert-butylphenoxy)phenyl]-11-N,17-N,14-tris(4-tert-butylphenyl)-11-N,17-N-bis(3-fluorophenyl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-11,17-diamine?

The canonical SMILES for 14-[4-(4-tert-butylphenoxy)phenyl]-11-N,17-N,14-tris(4-tert-butylphenyl)-11-N,17-N-bis(3-fluorophenyl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-11,17-diamine is CC(C)(C)c1ccc(Oc2ccc(C3(c4ccc(C(C)(C)C)cc4)c4cc(N(c5ccc(C(C)(C)C)cc5)c5cccc(F)c5)c5ccccc5c4-c4c3cc(N(c3ccc(C(C)(C)C)cc3)c3cccc(F)c3)c3oc5ccccc5c43)cc2)cc1.

What is the InChIKey of 14-[4-(4-tert-butylphenoxy)phenyl]-11-N,17-N,14-tris(4-tert-butylphenyl)-11-N,17-N-bis(3-fluorophenyl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-11,17-diamine?

The InChIKey is MBSQWZSFLBYJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H74F2N2O2/c1-77(2,3)51-27-29-55(30-28-51)81(56-37-45-64(46-38-56)86-63-43-35-54(36-44-63)80(10,11)12)68-49-70(84(61-21-17-19-57(82)47-61)59-39-31-52(32-40-59)78(4,5)6)65-23-13-14-24-66(65)73(68)75-69(81)50-71(76-74(75)67-25-15-16-26-72(67)87-76)85(62-22-18-20-58(83)48-62)60-41-33-53(34-42-60)79(7,8)9/h13-50H,1-12H3.

What are the key properties of 14-[4-(4-tert-butylphenoxy)phenyl]-11-N,17-N,14-tris(4-tert-butylphenyl)-11-N,17-N-bis(3-fluorophenyl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-11,17-diamine?

14-[4-(4-tert-butylphenoxy)phenyl]-11-N,17-N,14-tris(4-tert-butylphenyl)-11-N,17-N-bis(3-fluorophenyl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-11,17-diamine has a molecular weight of 1145.49 g/mol, XLogP of 23.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(4-tert-butylphenoxy)phenyl]-11-N,17-N,14-tris(4-tert-butylphenyl)-11-N,17-N-bis(3-fluorophenyl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-11,17-diamine is sourced from PubChem (CID 163665988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).