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

C48H54O4 — CID 101411586

IUPAC5-[(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
SMILESCCCOc1c2cccc1Cc1cccc(c1OCCC)Cc1cc(/C=C\c3ccccc3)cc(c1OCCC)Cc1cccc(c1OCCC)C2
InChIInChI=1S/C48H54O4/c1-5-25-49-45-37-17-12-18-38(45)32-40-20-14-22-42(47(40)51-27-7-3)34-44-30-36(24-23-35-15-10-9-11-16-35)29-43(48(44)52-28-8-4)33-41-21-13-19-39(31-37)46(41)50-26-6-2/h9-24,29-30H,5-8,25-28,31-34H2,1-4H3/b24-23-
InChIKeyLDQZMICTWBJAMZ-VHXPQNKSSA-N
MW694.96 g/mol
LogP11.69
Rot. Bonds14

About 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

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 (PubChem CID 101411586) has the molecular formula C48H54O4 and a molecular weight of 694.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID101411586
Molecular FormulaC48H54O4
Molecular Weight694.96 g/mol
Exact Mass694.40
IUPAC Name5-[(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
SMILESCCCOc1c2cccc1Cc1cccc(c1OCCC)Cc1cc(/C=C\c3ccccc3)cc(c1OCCC)Cc1cccc(c1OCCC)C2
InChIInChI=1S/C48H54O4/c1-5-25-49-45-37-17-12-18-38(45)32-40-20-14-22-42(47(40)51-27-7-3)34-44-30-36(24-23-35-15-10-9-11-16-35)29-43(48(44)52-28-8-4)33-41-21-13-19-39(31-37)46(41)50-26-6-2/h9-24,29-30H,5-8,25-28,31-34H2,1-4H3/b24-23-
InChIKeyLDQZMICTWBJAMZ-VHXPQNKSSA-N
XLogP11.69
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.96
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1c2cccc1Cc1cccc(c1OCCC)Cc1cc(/C=C\c3ccccc3)cc(c1OCCC)Cc1cccc(c1OCCC)C2.
What is the InChIKey of 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?
The InChIKey is LDQZMICTWBJAMZ-VHXPQNKSSA-N. The full InChI is InChI=1S/C48H54O4/c1-5-25-49-45-37-17-12-18-38(45)32-40-20-14-22-42(47(40)51-27-7-3)34-44-30-36(24-23-35-15-10-9-11-16-35)29-43(48(44)52-28-8-4)33-41-21-13-19-39(31-37)46(41)50-26-6-2/h9-24,29-30H,5-8,25-28,31-34H2,1-4H3/b24-23-.
What are the key properties of 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?
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 has a molecular weight of 694.96 g/mol, XLogP of 11.69, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101411586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).