5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene

C56H60O4 — CID 50923338

IUPAC5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
SMILESCCCOc1c2cccc1Cc1cc(/C=C/c3ccccc3)cc(c1OCCC)Cc1cc(/C=C/c3ccccc3)cc(c1OCCC)Cc1cccc(c1OCCC)C2
InChIInChI=1S/C56H60O4/c1-5-29-57-53-45-21-15-23-47(53)38-49-33-43(27-25-41-17-11-9-12-18-41)35-51(55(49)59-31-7-3)40-52-36-44(28-26-42-19-13-10-14-20-42)34-50(56(52)60-32-8-4)39-48-24-16-22-46(37-45)54(48)58-30-6-2/h9-28,33-36H,5-8,29-32,37-40H2,1-4H3/b27-25+,28-26+
InChIKeyMHNZZOUTSNAUIQ-NBHCHVEOSA-N
MW797.09 g/mol
LogP13.86
Rot. Bonds16

About 5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene

5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene (PubChem CID 50923338) has the molecular formula C56H60O4 and a molecular weight of 797.09 g/mol. Its IUPAC name is 5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene.

Molecular Properties

Compound Name5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
PubChem CID50923338
Molecular FormulaC56H60O4
Molecular Weight797.09 g/mol
Exact Mass796.45
IUPAC Name5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
SMILESCCCOc1c2cccc1Cc1cc(/C=C/c3ccccc3)cc(c1OCCC)Cc1cc(/C=C/c3ccccc3)cc(c1OCCC)Cc1cccc(c1OCCC)C2
InChIInChI=1S/C56H60O4/c1-5-29-57-53-45-21-15-23-47(53)38-49-33-43(27-25-41-17-11-9-12-18-41)35-51(55(49)59-31-7-3)40-52-36-44(28-26-42-19-13-10-14-20-42)34-50(56(52)60-32-8-4)39-48-24-16-22-46(37-45)54(48)58-30-6-2/h9-28,33-36H,5-8,29-32,37-40H2,1-4H3/b27-25+,28-26+
InChIKeyMHNZZOUTSNAUIQ-NBHCHVEOSA-N
XLogP13.86
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.09
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene with MolForge

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Related Compounds

5-[(Z)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[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
CID 101411586
33,42-bis[(E)-2-phenylethenyl]-9,19,28,38,46,48,58,60-octapropoxy-4,24-dioxaundecacyclo[25.11.7.78,20.13,37.16,10.112,16.118,22.125,29.131,35.140,44.152,56]hexaconta-1,3(47),6(59),7,9,12,14,16(58),18,20,22(50),25(49),26,28,31(48),32,34,37,40,42,44(46),52(60),53,55-tetracosaene
CID 101199201
diphenyl-(25,26,27,28-tetrapropoxy-5-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)phosphane
CID 15523207
CID 136859571
CID 136859571
(25,26,27,28-tetrapropoxy-5-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)methanol
CID 101010259
5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
CID 101365936
5,11-dibromo-25,26-bis(phenylmethoxy)-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
CID 10963953
25,26,27,28-tetrapropoxypentacyclo[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-5-carbonitrile
CID 132525726
25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[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 102427600
25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde
CID 10396043
ethyl 2-[[17-(2-ethoxy-2-oxoethoxy)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate
CID 15447633
2-[5,5-dimethyl-3-[(E)-2-(25,26,27,28-tetrapropoxy-5-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)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile
CID 10676748

Frequently Asked Questions

What is the IUPAC name of 5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene?
The IUPAC name of 5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene (CID 50923338) is 5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene.
What is the SMILES notation for 5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene?
The canonical SMILES for 5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene is CCCOc1c2cccc1Cc1cc(/C=C/c3ccccc3)cc(c1OCCC)Cc1cc(/C=C/c3ccccc3)cc(c1OCCC)Cc1cccc(c1OCCC)C2.
What is the InChIKey of 5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene?
The InChIKey is MHNZZOUTSNAUIQ-NBHCHVEOSA-N. The full InChI is InChI=1S/C56H60O4/c1-5-29-57-53-45-21-15-23-47(53)38-49-33-43(27-25-41-17-11-9-12-18-41)35-51(55(49)59-31-7-3)40-52-36-44(28-26-42-19-13-10-14-20-42)34-50(56(52)60-32-8-4)39-48-24-16-22-46(37-45)54(48)58-30-6-2/h9-28,33-36H,5-8,29-32,37-40H2,1-4H3/b27-25+,28-26+.
What are the key properties of 5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene?
5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene has a molecular weight of 797.09 g/mol, XLogP of 13.86, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene is sourced from PubChem (CID 50923338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).