15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-10,10-dimethyl-12-N,18-N-diphenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine

C86H82N2O2 — CID 163638141

About 15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-10,10-dimethyl-12-N,18-N-diphenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine

15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-10,10-dimethyl-12-N,18-N-diphenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine (PubChem CID 163638141) has the molecular formula C86H82N2O2 and a molecular weight of 1175.61 g/mol. Its IUPAC name is 15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-10,10-dimethyl-12-N,18-N-diphenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

Molecular Properties

• Compound Name: 15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-10,10-dimethyl-12-N,18-N-diphenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
• PubChem CID: 163638141
• Molecular Formula: C86H82N2O2
• Molecular Weight: 1175.61 g/mol
• Exact Mass: 1174.64
• IUPAC Name: 15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-10,10-dimethyl-12-N,18-N-diphenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
• SMILES: CC(C)(C)c1ccc(Oc2ccc(C3(c4ccc(C(C)(C)C)cc4)c4cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)c5c(c4-c4c3cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)c3c4oc4ccccc43)-c3ccccc3C5(C)C)cc2)cc1
• InChI: InChI=1S/C86H82N2O2/c1-81(2,3)55-33-35-59(36-34-55)86(60-43-51-66(52-44-60)89-65-49-41-58(42-50-65)84(10,11)12)70-54-73(88(62-27-19-16-20-28-62)64-47-39-57(40-48-64)83(7,8)9)79-76(67-29-21-23-31-69(67)85(79,13)14)77(70)78-71(86)53-72(75-68-30-22-24-32-74(68)90-80(75)78)87(61-25-17-15-18-26-61)63-45-37-56(38-46-63)82(4,5)6/h15-54H,1-14H3
• InChIKey: FWBHKZVRVRLWAH-UHFFFAOYSA-N
• XLogP: 24.18
• TPSA: 28.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1175.61
LogP ≤ 5	24.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-10,10-dimethyl-12-N,18-N-diphenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The IUPAC name of 15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-10,10-dimethyl-12-N,18-N-diphenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine (CID 163638141) is 15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-10,10-dimethyl-12-N,18-N-diphenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

What is the SMILES notation for 15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-10,10-dimethyl-12-N,18-N-diphenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The canonical SMILES for 15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-10,10-dimethyl-12-N,18-N-diphenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine is CC(C)(C)c1ccc(Oc2ccc(C3(c4ccc(C(C)(C)C)cc4)c4cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)c5c(c4-c4c3cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)c3c4oc4ccccc43)-c3ccccc3C5(C)C)cc2)cc1.

What is the InChIKey of 15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-10,10-dimethyl-12-N,18-N-diphenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The InChIKey is FWBHKZVRVRLWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H82N2O2/c1-81(2,3)55-33-35-59(36-34-55)86(60-43-51-66(52-44-60)89-65-49-41-58(42-50-65)84(10,11)12)70-54-73(88(62-27-19-16-20-28-62)64-47-39-57(40-48-64)83(7,8)9)79-76(67-29-21-23-31-69(67)85(79,13)14)77(70)78-71(86)53-72(75-68-30-22-24-32-74(68)90-80(75)78)87(61-25-17-15-18-26-61)63-45-37-56(38-46-63)82(4,5)6/h15-54H,1-14H3.

What are the key properties of 15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-10,10-dimethyl-12-N,18-N-diphenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-10,10-dimethyl-12-N,18-N-diphenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine has a molecular weight of 1175.61 g/mol, XLogP of 24.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-10,10-dimethyl-12-N,18-N-diphenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine is sourced from PubChem (CID 163638141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).