4-[[26,27,28-tris(3-cyanopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile

C44H44N4O4 — CID 22957564

IUPAC4-[[26,27,28-tris(3-cyanopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile
SMILESN#CCCCOc1c2cccc1Cc1cccc(c1OCCCC#N)Cc1cccc(c1OCCCC#N)Cc1cccc(c1OCCCC#N)C2
InChIInChI=1S/C44H44N4O4/c45-21-1-5-25-49-41-33-13-9-14-34(41)30-36-16-11-18-38(43(36)51-27-7-3-23-47)32-40-20-12-19-39(44(40)52-28-8-4-24-48)31-37-17-10-15-35(29-33)42(37)50-26-6-2-22-46/h9-20H,1-8,25-32H2
InChIKeyVVEKKZGVTQTFGA-UHFFFAOYSA-N
MW692.86 g/mol
LogP9.09
Rot. Bonds16

About 4-[[26,27,28-tris(3-cyanopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile

4-[[26,27,28-tris(3-cyanopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile (PubChem CID 22957564) has the molecular formula C44H44N4O4 and a molecular weight of 692.86 g/mol. Its IUPAC name is 4-[[26,27,28-tris(3-cyanopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile.

Molecular Properties

Compound Name4-[[26,27,28-tris(3-cyanopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile
PubChem CID22957564
Molecular FormulaC44H44N4O4
Molecular Weight692.86 g/mol
Exact Mass692.34
IUPAC Name4-[[26,27,28-tris(3-cyanopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile
SMILESN#CCCCOc1c2cccc1Cc1cccc(c1OCCCC#N)Cc1cccc(c1OCCCC#N)Cc1cccc(c1OCCCC#N)C2
InChIInChI=1S/C44H44N4O4/c45-21-1-5-25-49-41-33-13-9-14-34(41)30-36-16-11-18-38(43(36)51-27-7-3-23-47)32-40-20-12-19-39(44(40)52-28-8-4-24-48)31-37-17-10-15-35(29-33)42(37)50-26-6-2-22-46/h9-20H,1-8,25-32H2
InChIKeyVVEKKZGVTQTFGA-UHFFFAOYSA-N
XLogP9.09
TPSA132.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[26,27,28-tris(3-cyanopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile with MolForge

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Related Compounds

4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile
CID 102289171
3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine
CID 11158060
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
26,28-bis[3-(2-hydroxyethylsulfanyl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 15472649
26,28-bis(6-sulfanylhexoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 102208403
26,28-bis(2-aminoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 11733953
5-(2-chloro-6-fluorophenoxy)pentanenitrile
CID 83050668
4-(2-ethoxy-6-formylphenoxy)butanenitrile
CID 43366511
2-[[38,39,40,41,42-pentakis(carboxymethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]acetic acid
CID 100979111
25,26,27,28-tetrakis(2-diphenylphosphorylethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 100934557
4-(2-methanehydrazonoyl-6-methoxyphenoxy)butanenitrile
CID 168530651
4-(1,3-dihydroisoindol-2-yl)butanenitrile
CID 62205378

Frequently Asked Questions

What is the IUPAC name of 4-[[26,27,28-tris(3-cyanopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile?
The IUPAC name of 4-[[26,27,28-tris(3-cyanopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile (CID 22957564) is 4-[[26,27,28-tris(3-cyanopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile.
What is the SMILES notation for 4-[[26,27,28-tris(3-cyanopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile?
The canonical SMILES for 4-[[26,27,28-tris(3-cyanopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile is N#CCCCOc1c2cccc1Cc1cccc(c1OCCCC#N)Cc1cccc(c1OCCCC#N)Cc1cccc(c1OCCCC#N)C2.
What is the InChIKey of 4-[[26,27,28-tris(3-cyanopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile?
The InChIKey is VVEKKZGVTQTFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N4O4/c45-21-1-5-25-49-41-33-13-9-14-34(41)30-36-16-11-18-38(43(36)51-27-7-3-23-47)32-40-20-12-19-39(44(40)52-28-8-4-24-48)31-37-17-10-15-35(29-33)42(37)50-26-6-2-22-46/h9-20H,1-8,25-32H2.
What are the key properties of 4-[[26,27,28-tris(3-cyanopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile?
4-[[26,27,28-tris(3-cyanopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile has a molecular weight of 692.86 g/mol, XLogP of 9.09, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[26,27,28-tris(3-cyanopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile is sourced from PubChem (CID 22957564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).