4-[[5,11,17,23-tetratert-butyl-27-(3-cyanopropoxy)-26,28-bis[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]butanenitrile

C74H84N4O8 — CID 11423407

IUPAC4-[[5,11,17,23-tetratert-butyl-27-(3-cyanopropoxy)-26,28-bis[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]butanenitrile
SMILESCC(C)(C)c1cc2c(OCCCC#N)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)C2
InChIInChI=1S/C74H84N4O8/c1-71(2,3)55-39-47-35-51-43-57(73(7,8)9)45-53(65(51)85-33-21-29-77-67(79)59-23-13-14-24-60(59)68(77)80)37-49-41-56(72(4,5)6)42-50(64(49)84-32-20-18-28-76)38-54-46-58(74(10,11)12)44-52(36-48(40-55)63(47)83-31-19-17-27-75)66(54)86-34-22-30-78-69(81)61-25-15-16-26-62(61)70(78)82/h13-16,23-26,39-46H,17-22,29-38H2,1-12H3
InChIKeyLBJUTJFMZIBSCH-UHFFFAOYSA-N
MW1157.51 g/mol
LogP15.05
Rot. Bonds18

About 4-[[5,11,17,23-tetratert-butyl-27-(3-cyanopropoxy)-26,28-bis[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]butanenitrile

4-[[5,11,17,23-tetratert-butyl-27-(3-cyanopropoxy)-26,28-bis[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]butanenitrile (PubChem CID 11423407) has the molecular formula C74H84N4O8 and a molecular weight of 1157.51 g/mol. Its IUPAC name is 4-[[5,11,17,23-tetratert-butyl-27-(3-cyanopropoxy)-26,28-bis[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]butanenitrile.

Molecular Properties

Compound Name4-[[5,11,17,23-tetratert-butyl-27-(3-cyanopropoxy)-26,28-bis[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]butanenitrile
PubChem CID11423407
Molecular FormulaC74H84N4O8
Molecular Weight1157.51 g/mol
Exact Mass1156.63
IUPAC Name4-[[5,11,17,23-tetratert-butyl-27-(3-cyanopropoxy)-26,28-bis[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]butanenitrile
SMILESCC(C)(C)c1cc2c(OCCCC#N)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)C2
InChIInChI=1S/C74H84N4O8/c1-71(2,3)55-39-47-35-51-43-57(73(7,8)9)45-53(65(51)85-33-21-29-77-67(79)59-23-13-14-24-60(59)68(77)80)37-49-41-56(72(4,5)6)42-50(64(49)84-32-20-18-28-76)38-54-46-58(74(10,11)12)44-52(36-48(40-55)63(47)83-31-19-17-27-75)66(54)86-34-22-30-78-69(81)61-25-15-16-26-62(61)70(78)82/h13-16,23-26,39-46H,17-22,29-38H2,1-12H3
InChIKeyLBJUTJFMZIBSCH-UHFFFAOYSA-N
XLogP15.05
TPSA159.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001157.51
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[5,11,17,23-tetratert-butyl-27-(3-cyanopropoxy)-26,28-bis[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5,11,17,23-tetratert-butyl-27-(3-cyanopropoxy)-26,28-bis[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]butanenitrile?
The IUPAC name of 4-[[5,11,17,23-tetratert-butyl-27-(3-cyanopropoxy)-26,28-bis[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]butanenitrile (CID 11423407) is 4-[[5,11,17,23-tetratert-butyl-27-(3-cyanopropoxy)-26,28-bis[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]butanenitrile.
What is the SMILES notation for 4-[[5,11,17,23-tetratert-butyl-27-(3-cyanopropoxy)-26,28-bis[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]butanenitrile?
The canonical SMILES for 4-[[5,11,17,23-tetratert-butyl-27-(3-cyanopropoxy)-26,28-bis[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]butanenitrile is CC(C)(C)c1cc2c(OCCCC#N)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)C2.
What is the InChIKey of 4-[[5,11,17,23-tetratert-butyl-27-(3-cyanopropoxy)-26,28-bis[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]butanenitrile?
The InChIKey is LBJUTJFMZIBSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H84N4O8/c1-71(2,3)55-39-47-35-51-43-57(73(7,8)9)45-53(65(51)85-33-21-29-77-67(79)59-23-13-14-24-60(59)68(77)80)37-49-41-56(72(4,5)6)42-50(64(49)84-32-20-18-28-76)38-54-46-58(74(10,11)12)44-52(36-48(40-55)63(47)83-31-19-17-27-75)66(54)86-34-22-30-78-69(81)61-25-15-16-26-62(61)70(78)82/h13-16,23-26,39-46H,17-22,29-38H2,1-12H3.
What are the key properties of 4-[[5,11,17,23-tetratert-butyl-27-(3-cyanopropoxy)-26,28-bis[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]butanenitrile?
4-[[5,11,17,23-tetratert-butyl-27-(3-cyanopropoxy)-26,28-bis[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]butanenitrile has a molecular weight of 1157.51 g/mol, XLogP of 15.05, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,11,17,23-tetratert-butyl-27-(3-cyanopropoxy)-26,28-bis[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]butanenitrile is sourced from PubChem (CID 11423407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).