15-[4-(4-tert-butylphenoxy)phenyl]-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-26-oxa-10-thiaheptacyclo[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

C91H92N2O2S — CID 163692125

About 15-[4-(4-tert-butylphenoxy)phenyl]-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-26-oxa-10-thiaheptacyclo[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,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-26-oxa-10-thiaheptacyclo[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 163692125) has the molecular formula C91H92N2O2S and a molecular weight of 1277.82 g/mol. Its IUPAC name is 15-[4-(4-tert-butylphenoxy)phenyl]-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-26-oxa-10-thiaheptacyclo[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,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-26-oxa-10-thiaheptacyclo[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: 163692125
• Molecular Formula: C91H92N2O2S
• Molecular Weight: 1277.82 g/mol
• Exact Mass: 1276.69
• IUPAC Name: 15-[4-(4-tert-butylphenoxy)phenyl]-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-26-oxa-10-thiaheptacyclo[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(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)c5c(oc6ccccc65)c4-c4c3cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3sc5ccccc5c43)cc2)cc1
• InChI: InChI=1S/C91H92N2O2S/c1-85(2,3)57-27-29-63(30-28-57)91(64-41-53-70(54-42-64)94-69-51-39-62(40-52-69)90(16,17)18)73-56-76(93(67-47-35-60(36-48-67)88(10,11)12)68-49-37-61(38-50-68)89(13,14)15)84-80(72-24-20-22-26-78(72)96-84)81(73)82-74(91)55-75(79-71-23-19-21-25-77(71)95-83(79)82)92(65-43-31-58(32-44-65)86(4,5)6)66-45-33-59(34-46-66)87(7,8)9/h19-56H,1-18H3
• InChIKey: PDRVCAPFMGJGNM-UHFFFAOYSA-N
• XLogP: 26.83
• TPSA: 28.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1277.82
LogP ≤ 5	26.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 15-[4-(4-tert-butylphenoxy)phenyl]-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-26-oxa-10-thiaheptacyclo[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,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-26-oxa-10-thiaheptacyclo[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 163692125) is 15-[4-(4-tert-butylphenoxy)phenyl]-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-26-oxa-10-thiaheptacyclo[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,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-26-oxa-10-thiaheptacyclo[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,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-26-oxa-10-thiaheptacyclo[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(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)c5c(oc6ccccc65)c4-c4c3cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3sc5ccccc5c43)cc2)cc1.

What is the InChIKey of 15-[4-(4-tert-butylphenoxy)phenyl]-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-26-oxa-10-thiaheptacyclo[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 PDRVCAPFMGJGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H92N2O2S/c1-85(2,3)57-27-29-63(30-28-57)91(64-41-53-70(54-42-64)94-69-51-39-62(40-52-69)90(16,17)18)73-56-76(93(67-47-35-60(36-48-67)88(10,11)12)68-49-37-61(38-50-68)89(13,14)15)84-80(72-24-20-22-26-78(72)96-84)81(73)82-74(91)55-75(79-71-23-19-21-25-77(71)95-83(79)82)92(65-43-31-58(32-44-65)86(4,5)6)66-45-33-59(34-46-66)87(7,8)9/h19-56H,1-18H3.

What are the key properties of 15-[4-(4-tert-butylphenoxy)phenyl]-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-26-oxa-10-thiaheptacyclo[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,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-26-oxa-10-thiaheptacyclo[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 1277.82 g/mol, XLogP of 26.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[4-(4-tert-butylphenoxy)phenyl]-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-26-oxa-10-thiaheptacyclo[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 163692125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).