benzyl (E)-3-[5,22-bis[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-23-ethenyl-2,7,20,25,37,38,39,40-octazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.011,16.027,36.029,34]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27,29,31,33,35-nonadecaen-4-yl]prop-2-enoate

C58H40N8O2 — CID 137300234

IUPACbenzyl (E)-3-[5,22-bis[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-23-ethenyl-2,7,20,25,37,38,39,40-octazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.011,16.027,36.029,34]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27,29,31,33,35-nonadecaen-4-yl]prop-2-enoate
SMILESC=CC1=C(/C=C2/C=CC=CC2)c2nc1nc1[nH]c(nc3nc(nc4[nH]c(n2)c2cc5ccccc5cc42)C(/C=C2/C=CC=CC2)=C3/C=C/C(=O)OCc2ccccc2)c2cc3ccccc3cc12
InChIInChI=1S/C58H40N8O2/c1-2-42-44(28-35-16-6-3-7-17-35)53-59-51(42)60-55-46-30-38-22-12-13-23-39(38)31-47(46)56(65-55)62-52-43(26-27-50(67)68-34-37-20-10-5-11-21-37)45(29-36-18-8-4-9-19-36)54(61-52)64-58-49-33-41-25-15-14-24-40(41)32-48(49)57(63-53)66-58/h2-16,18,20-33H,1,17,19,34H2,(H2,59,60,61,62,63,64,65,66)/b27-26+,35-28-,36-29-
InChIKeyDZLHXVSBGIVYKZ-WUPZVFCMSA-N
MW881.01 g/mol
LogP12.70
Rot. Bonds7

About benzyl (E)-3-[5,22-bis[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-23-ethenyl-2,7,20,25,37,38,39,40-octazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.011,16.027,36.029,34]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27,29,31,33,35-nonadecaen-4-yl]prop-2-enoate

benzyl (E)-3-[5,22-bis[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-23-ethenyl-2,7,20,25,37,38,39,40-octazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.011,16.027,36.029,34]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27,29,31,33,35-nonadecaen-4-yl]prop-2-enoate (PubChem CID 137300234) has the molecular formula C58H40N8O2 and a molecular weight of 881.01 g/mol. Its IUPAC name is benzyl (E)-3-[5,22-bis[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-23-ethenyl-2,7,20,25,37,38,39,40-octazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.011,16.027,36.029,34]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27,29,31,33,35-nonadecaen-4-yl]prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-[5,22-bis[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-23-ethenyl-2,7,20,25,37,38,39,40-octazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.011,16.027,36.029,34]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27,29,31,33,35-nonadecaen-4-yl]prop-2-enoate
PubChem CID137300234
Molecular FormulaC58H40N8O2
Molecular Weight881.01 g/mol
Exact Mass880.33
IUPAC Namebenzyl (E)-3-[5,22-bis[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-23-ethenyl-2,7,20,25,37,38,39,40-octazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.011,16.027,36.029,34]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27,29,31,33,35-nonadecaen-4-yl]prop-2-enoate
SMILESC=CC1=C(/C=C2/C=CC=CC2)c2nc1nc1[nH]c(nc3nc(nc4[nH]c(n2)c2cc5ccccc5cc42)C(/C=C2/C=CC=CC2)=C3/C=C/C(=O)OCc2ccccc2)c2cc3ccccc3cc12
InChIInChI=1S/C58H40N8O2/c1-2-42-44(28-35-16-6-3-7-17-35)53-59-51(42)60-55-46-30-38-22-12-13-23-39(38)31-47(46)56(65-55)62-52-43(26-27-50(67)68-34-37-20-10-5-11-21-37)45(29-36-18-8-4-9-19-36)54(61-52)64-58-49-33-41-25-15-14-24-40(41)32-48(49)57(63-53)66-58/h2-16,18,20-33H,1,17,19,34H2,(H2,59,60,61,62,63,64,65,66)/b27-26+,35-28-,36-29-
InChIKeyDZLHXVSBGIVYKZ-WUPZVFCMSA-N
XLogP12.70
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.01
LogP ≤ 512.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (E)-3-[5,22-bis[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-23-ethenyl-2,7,20,25,37,38,39,40-octazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.011,16.027,36.029,34]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27,29,31,33,35-nonadecaen-4-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-[5,22-bis[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-23-ethenyl-2,7,20,25,37,38,39,40-octazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.011,16.027,36.029,34]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27,29,31,33,35-nonadecaen-4-yl]prop-2-enoate?
The IUPAC name of benzyl (E)-3-[5,22-bis[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-23-ethenyl-2,7,20,25,37,38,39,40-octazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.011,16.027,36.029,34]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27,29,31,33,35-nonadecaen-4-yl]prop-2-enoate (CID 137300234) is benzyl (E)-3-[5,22-bis[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-23-ethenyl-2,7,20,25,37,38,39,40-octazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.011,16.027,36.029,34]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27,29,31,33,35-nonadecaen-4-yl]prop-2-enoate.
What is the SMILES notation for benzyl (E)-3-[5,22-bis[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-23-ethenyl-2,7,20,25,37,38,39,40-octazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.011,16.027,36.029,34]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27,29,31,33,35-nonadecaen-4-yl]prop-2-enoate?
The canonical SMILES for benzyl (E)-3-[5,22-bis[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-23-ethenyl-2,7,20,25,37,38,39,40-octazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.011,16.027,36.029,34]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27,29,31,33,35-nonadecaen-4-yl]prop-2-enoate is C=CC1=C(/C=C2/C=CC=CC2)c2nc1nc1[nH]c(nc3nc(nc4[nH]c(n2)c2cc5ccccc5cc42)C(/C=C2/C=CC=CC2)=C3/C=C/C(=O)OCc2ccccc2)c2cc3ccccc3cc12.
What is the InChIKey of benzyl (E)-3-[5,22-bis[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-23-ethenyl-2,7,20,25,37,38,39,40-octazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.011,16.027,36.029,34]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27,29,31,33,35-nonadecaen-4-yl]prop-2-enoate?
The InChIKey is DZLHXVSBGIVYKZ-WUPZVFCMSA-N. The full InChI is InChI=1S/C58H40N8O2/c1-2-42-44(28-35-16-6-3-7-17-35)53-59-51(42)60-55-46-30-38-22-12-13-23-39(38)31-47(46)56(65-55)62-52-43(26-27-50(67)68-34-37-20-10-5-11-21-37)45(29-36-18-8-4-9-19-36)54(61-52)64-58-49-33-41-25-15-14-24-40(41)32-48(49)57(63-53)66-58/h2-16,18,20-33H,1,17,19,34H2,(H2,59,60,61,62,63,64,65,66)/b27-26+,35-28-,36-29-.
What are the key properties of benzyl (E)-3-[5,22-bis[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-23-ethenyl-2,7,20,25,37,38,39,40-octazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.011,16.027,36.029,34]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27,29,31,33,35-nonadecaen-4-yl]prop-2-enoate?
benzyl (E)-3-[5,22-bis[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-23-ethenyl-2,7,20,25,37,38,39,40-octazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.011,16.027,36.029,34]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27,29,31,33,35-nonadecaen-4-yl]prop-2-enoate has a molecular weight of 881.01 g/mol, XLogP of 12.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-[5,22-bis[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-23-ethenyl-2,7,20,25,37,38,39,40-octazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.011,16.027,36.029,34]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27,29,31,33,35-nonadecaen-4-yl]prop-2-enoate is sourced from PubChem (CID 137300234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).