5,11,17,23-tetratert-butyl-26,28-bis[2-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]ethoxy]-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-dodecaene-25,27-diol

C70H72N8O10S4 — CID 177405692

IUPAC5,11,17,23-tetratert-butyl-26,28-bis[2-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]ethoxy]-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-dodecaene-25,27-diol
SMILESCC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCC/N=C/c1cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc1O)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OCC/N=C/c1cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc1O)S2
InChIInChI=1S/C70H72N8O10S4/c1-67(2,3)43-31-55-63(81)56(32-43)90-60-36-46(70(10,11)12)38-62(66(60)88-28-26-72-40-42-30-50(18-24-54(42)80)76-74-48-15-21-52(22-16-48)78(85)86)92-58-34-44(68(4,5)6)33-57(64(58)82)91-61-37-45(69(7,8)9)35-59(89-55)65(61)87-27-25-71-39-41-29-49(17-23-53(41)79)75-73-47-13-19-51(20-14-47)77(83)84/h13-24,29-40,79-82H,25-28H2,1-12H3/b71-39+,72-40+,75-73+,76-74+
InChIKeyCMJHMHJEWJAOTL-FMIUWWLXSA-N
MW1313.66 g/mol
LogP20.26
Rot. Bonds16

About 5,11,17,23-tetratert-butyl-26,28-bis[2-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]ethoxy]-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-dodecaene-25,27-diol

5,11,17,23-tetratert-butyl-26,28-bis[2-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]ethoxy]-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-dodecaene-25,27-diol (PubChem CID 177405692) has the molecular formula C70H72N8O10S4 and a molecular weight of 1313.66 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-26,28-bis[2-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]ethoxy]-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-dodecaene-25,27-diol.

Molecular Properties

Compound Name5,11,17,23-tetratert-butyl-26,28-bis[2-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]ethoxy]-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-dodecaene-25,27-diol
PubChem CID177405692
Molecular FormulaC70H72N8O10S4
Molecular Weight1313.66 g/mol
Exact Mass1312.43
IUPAC Name5,11,17,23-tetratert-butyl-26,28-bis[2-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]ethoxy]-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-dodecaene-25,27-diol
SMILESCC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCC/N=C/c1cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc1O)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OCC/N=C/c1cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc1O)S2
InChIInChI=1S/C70H72N8O10S4/c1-67(2,3)43-31-55-63(81)56(32-43)90-60-36-46(70(10,11)12)38-62(66(60)88-28-26-72-40-42-30-50(18-24-54(42)80)76-74-48-15-21-52(22-16-48)78(85)86)92-58-34-44(68(4,5)6)33-57(64(58)82)91-61-37-45(69(7,8)9)35-59(89-55)65(61)87-27-25-71-39-41-29-49(17-23-53(41)79)75-73-47-13-19-51(20-14-47)77(83)84/h13-24,29-40,79-82H,25-28H2,1-12H3/b71-39+,72-40+,75-73+,76-74+
InChIKeyCMJHMHJEWJAOTL-FMIUWWLXSA-N
XLogP20.26
TPSA259.82 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.66
LogP ≤ 520.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 5,11,17,23-tetratert-butyl-26,28-bis[2-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]ethoxy]-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-dodecaene-25,27-diol with MolForge

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Related Compounds

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
2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol;manganese;hexafluorophosphate
CID 139264621
4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate
CID 135682525
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)
CID 135459871
2-(heptyliminomethyl)-4-nitrophenol
CID 4512182
4-nitro-2-(octadecyliminomethyl)phenol
CID 4097275
4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol
CID 139138755
4-hydroxy-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(5-diazonio-2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dihydroxy-25-pentacyclo[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-dodecaenyl]oxy]ethyliminomethyl]benzenediazonium
CID 136745339
2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-[(4-nitrophenyl)diazenyl]phenol
CID 177424442
2-hydroxy-4-[(4-nitrophenyl)diazenyl]benzaldehyde
CID 155663799
5,11,17,23-tetratert-butyl-26,28-bis[2-(2-chloroethoxy)ethoxy]-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-dodecaene-25,27-diol
CID 101232718

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butyl-26,28-bis[2-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]ethoxy]-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-dodecaene-25,27-diol?
The IUPAC name of 5,11,17,23-tetratert-butyl-26,28-bis[2-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]ethoxy]-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-dodecaene-25,27-diol (CID 177405692) is 5,11,17,23-tetratert-butyl-26,28-bis[2-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]ethoxy]-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-dodecaene-25,27-diol.
What is the SMILES notation for 5,11,17,23-tetratert-butyl-26,28-bis[2-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]ethoxy]-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-dodecaene-25,27-diol?
The canonical SMILES for 5,11,17,23-tetratert-butyl-26,28-bis[2-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]ethoxy]-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-dodecaene-25,27-diol is CC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCC/N=C/c1cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc1O)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OCC/N=C/c1cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc1O)S2.
What is the InChIKey of 5,11,17,23-tetratert-butyl-26,28-bis[2-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]ethoxy]-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-dodecaene-25,27-diol?
The InChIKey is CMJHMHJEWJAOTL-FMIUWWLXSA-N. The full InChI is InChI=1S/C70H72N8O10S4/c1-67(2,3)43-31-55-63(81)56(32-43)90-60-36-46(70(10,11)12)38-62(66(60)88-28-26-72-40-42-30-50(18-24-54(42)80)76-74-48-15-21-52(22-16-48)78(85)86)92-58-34-44(68(4,5)6)33-57(64(58)82)91-61-37-45(69(7,8)9)35-59(89-55)65(61)87-27-25-71-39-41-29-49(17-23-53(41)79)75-73-47-13-19-51(20-14-47)77(83)84/h13-24,29-40,79-82H,25-28H2,1-12H3/b71-39+,72-40+,75-73+,76-74+.
What are the key properties of 5,11,17,23-tetratert-butyl-26,28-bis[2-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]ethoxy]-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-dodecaene-25,27-diol?
5,11,17,23-tetratert-butyl-26,28-bis[2-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]ethoxy]-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-dodecaene-25,27-diol has a molecular weight of 1313.66 g/mol, XLogP of 20.26, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetratert-butyl-26,28-bis[2-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]ethoxy]-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-dodecaene-25,27-diol is sourced from PubChem (CID 177405692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).