2-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyliminomethyl]phenol

C64H78N2O6S4 — CID 136836087

About 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyliminomethyl]phenol

2-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyliminomethyl]phenol (PubChem CID 136836087) has the molecular formula C64H78N2O6S4 and a molecular weight of 1099.60 g/mol. Its IUPAC name is 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyliminomethyl]phenol.

Molecular Properties

• Compound Name: 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyliminomethyl]phenol
• PubChem CID: 136836087
• Molecular Formula: C64H78N2O6S4
• Molecular Weight: 1099.60 g/mol
• Exact Mass: 1098.47
• IUPAC Name: 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyliminomethyl]phenol
• SMILES: CCCOc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC/N=C/c1ccccc1O)Sc1cc(C(C)(C)C)cc(c1OCCC)Sc1cc(C(C)(C)C)cc(c1OCC/N=C/c1ccccc1O)S2
• InChI: InChI=1S/C64H78N2O6S4/c1-15-27-69-57-49-31-43(61(3,4)5)32-50(57)74-54-36-46(64(12,13)14)38-56(60(54)72-30-26-66-40-42-22-18-20-24-48(42)68)76-52-34-44(62(6,7)8)33-51(58(52)70-28-16-2)75-55-37-45(63(9,10)11)35-53(73-49)59(55)71-29-25-65-39-41-21-17-19-23-47(41)67/h17-24,31-40,67-68H,15-16,25-30H2,1-14H3/b65-39+,66-40+
• InChIKey: VCIGNPBBOGKARQ-KEQLACDYSA-N
• XLogP: 17.78
• TPSA: 102.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.60
LogP ≤ 5	17.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyliminomethyl]phenol?

The IUPAC name of 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyliminomethyl]phenol (CID 136836087) is 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyliminomethyl]phenol.

What is the SMILES notation for 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyliminomethyl]phenol?

The canonical SMILES for 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyliminomethyl]phenol is CCCOc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC/N=C/c1ccccc1O)Sc1cc(C(C)(C)C)cc(c1OCCC)Sc1cc(C(C)(C)C)cc(c1OCC/N=C/c1ccccc1O)S2.

What is the InChIKey of 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyliminomethyl]phenol?

The InChIKey is VCIGNPBBOGKARQ-KEQLACDYSA-N. The full InChI is InChI=1S/C64H78N2O6S4/c1-15-27-69-57-49-31-43(61(3,4)5)32-50(57)74-54-36-46(64(12,13)14)38-56(60(54)72-30-26-66-40-42-22-18-20-24-48(42)68)76-52-34-44(62(6,7)8)33-51(58(52)70-28-16-2)75-55-37-45(63(9,10)11)35-53(73-49)59(55)71-29-25-65-39-41-21-17-19-23-47(41)67/h17-24,31-40,67-68H,15-16,25-30H2,1-14H3/b65-39+,66-40+.

What are the key properties of 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyliminomethyl]phenol?

2-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyliminomethyl]phenol has a molecular weight of 1099.60 g/mol, XLogP of 17.78, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyliminomethyl]phenol is sourced from PubChem (CID 136836087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).