(2Z,18Z)-5,16-dibenzyl-24,32-bis(prop-2-enyl)-26,30-dioxa-9,12-dithia-3,4,6,7,14,15,17,18-octazapentacyclo[29.4.0.04,8.013,17.020,25]pentatriaconta-1(31),2,5,7,13,15,18,20(25),21,23,32,34-dodecaene

C43H42N8O2S2 — CID 100944227

IUPAC(2Z,18Z)-5,16-dibenzyl-24,32-bis(prop-2-enyl)-26,30-dioxa-9,12-dithia-3,4,6,7,14,15,17,18-octazapentacyclo[29.4.0.04,8.013,17.020,25]pentatriaconta-1(31),2,5,7,13,15,18,20(25),21,23,32,34-dodecaene
SMILESC=CCc1cccc2c1OCCCOc1c(cccc1CC=C)/C=N/n1c(Cc3ccccc3)nnc1SCCSc1nnc(Cc3ccccc3)n1/N=C\2
InChIInChI=1S/C43H42N8O2S2/c1-3-14-34-20-11-22-36-30-44-50-38(28-32-16-7-5-8-17-32)46-48-42(50)54-26-27-55-43-49-47-39(29-33-18-9-6-10-19-33)51(43)45-31-37-23-12-21-35(15-4-2)41(37)53-25-13-24-52-40(34)36/h3-12,16-23,30-31H,1-2,13-15,24-29H2/b44-30-,45-31+
InChIKeyLNBSPWRRAMPDHL-MOYWNCGMSA-N
MW767.00 g/mol
LogP8.32
Rot. Bonds8

About (2Z,18Z)-5,16-dibenzyl-24,32-bis(prop-2-enyl)-26,30-dioxa-9,12-dithia-3,4,6,7,14,15,17,18-octazapentacyclo[29.4.0.04,8.013,17.020,25]pentatriaconta-1(31),2,5,7,13,15,18,20(25),21,23,32,34-dodecaene

(2Z,18Z)-5,16-dibenzyl-24,32-bis(prop-2-enyl)-26,30-dioxa-9,12-dithia-3,4,6,7,14,15,17,18-octazapentacyclo[29.4.0.04,8.013,17.020,25]pentatriaconta-1(31),2,5,7,13,15,18,20(25),21,23,32,34-dodecaene (PubChem CID 100944227) has the molecular formula C43H42N8O2S2 and a molecular weight of 767.00 g/mol. Its IUPAC name is (2Z,18Z)-5,16-dibenzyl-24,32-bis(prop-2-enyl)-26,30-dioxa-9,12-dithia-3,4,6,7,14,15,17,18-octazapentacyclo[29.4.0.04,8.013,17.020,25]pentatriaconta-1(31),2,5,7,13,15,18,20(25),21,23,32,34-dodecaene.

Molecular Properties

Compound Name(2Z,18Z)-5,16-dibenzyl-24,32-bis(prop-2-enyl)-26,30-dioxa-9,12-dithia-3,4,6,7,14,15,17,18-octazapentacyclo[29.4.0.04,8.013,17.020,25]pentatriaconta-1(31),2,5,7,13,15,18,20(25),21,23,32,34-dodecaene
PubChem CID100944227
Molecular FormulaC43H42N8O2S2
Molecular Weight767.00 g/mol
Exact Mass766.29
IUPAC Name(2Z,18Z)-5,16-dibenzyl-24,32-bis(prop-2-enyl)-26,30-dioxa-9,12-dithia-3,4,6,7,14,15,17,18-octazapentacyclo[29.4.0.04,8.013,17.020,25]pentatriaconta-1(31),2,5,7,13,15,18,20(25),21,23,32,34-dodecaene
SMILESC=CCc1cccc2c1OCCCOc1c(cccc1CC=C)/C=N/n1c(Cc3ccccc3)nnc1SCCSc1nnc(Cc3ccccc3)n1/N=C\2
InChIInChI=1S/C43H42N8O2S2/c1-3-14-34-20-11-22-36-30-44-50-38(28-32-16-7-5-8-17-32)46-48-42(50)54-26-27-55-43-49-47-39(29-33-18-9-6-10-19-33)51(43)45-31-37-23-12-21-35(15-4-2)41(37)53-25-13-24-52-40(34)36/h3-12,16-23,30-31H,1-2,13-15,24-29H2/b44-30-,45-31+
InChIKeyLNBSPWRRAMPDHL-MOYWNCGMSA-N
XLogP8.32
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.00
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2Z,18Z)-5,16-dibenzyl-24,32-bis(prop-2-enyl)-26,30-dioxa-9,12-dithia-3,4,6,7,14,15,17,18-octazapentacyclo[29.4.0.04,8.013,17.020,25]pentatriaconta-1(31),2,5,7,13,15,18,20(25),21,23,32,34-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,18Z)-5,16-dibenzyl-24,32-bis(prop-2-enyl)-26,30-dioxa-9,12-dithia-3,4,6,7,14,15,17,18-octazapentacyclo[29.4.0.04,8.013,17.020,25]pentatriaconta-1(31),2,5,7,13,15,18,20(25),21,23,32,34-dodecaene?
The IUPAC name of (2Z,18Z)-5,16-dibenzyl-24,32-bis(prop-2-enyl)-26,30-dioxa-9,12-dithia-3,4,6,7,14,15,17,18-octazapentacyclo[29.4.0.04,8.013,17.020,25]pentatriaconta-1(31),2,5,7,13,15,18,20(25),21,23,32,34-dodecaene (CID 100944227) is (2Z,18Z)-5,16-dibenzyl-24,32-bis(prop-2-enyl)-26,30-dioxa-9,12-dithia-3,4,6,7,14,15,17,18-octazapentacyclo[29.4.0.04,8.013,17.020,25]pentatriaconta-1(31),2,5,7,13,15,18,20(25),21,23,32,34-dodecaene.
What is the SMILES notation for (2Z,18Z)-5,16-dibenzyl-24,32-bis(prop-2-enyl)-26,30-dioxa-9,12-dithia-3,4,6,7,14,15,17,18-octazapentacyclo[29.4.0.04,8.013,17.020,25]pentatriaconta-1(31),2,5,7,13,15,18,20(25),21,23,32,34-dodecaene?
The canonical SMILES for (2Z,18Z)-5,16-dibenzyl-24,32-bis(prop-2-enyl)-26,30-dioxa-9,12-dithia-3,4,6,7,14,15,17,18-octazapentacyclo[29.4.0.04,8.013,17.020,25]pentatriaconta-1(31),2,5,7,13,15,18,20(25),21,23,32,34-dodecaene is C=CCc1cccc2c1OCCCOc1c(cccc1CC=C)/C=N/n1c(Cc3ccccc3)nnc1SCCSc1nnc(Cc3ccccc3)n1/N=C\2.
What is the InChIKey of (2Z,18Z)-5,16-dibenzyl-24,32-bis(prop-2-enyl)-26,30-dioxa-9,12-dithia-3,4,6,7,14,15,17,18-octazapentacyclo[29.4.0.04,8.013,17.020,25]pentatriaconta-1(31),2,5,7,13,15,18,20(25),21,23,32,34-dodecaene?
The InChIKey is LNBSPWRRAMPDHL-MOYWNCGMSA-N. The full InChI is InChI=1S/C43H42N8O2S2/c1-3-14-34-20-11-22-36-30-44-50-38(28-32-16-7-5-8-17-32)46-48-42(50)54-26-27-55-43-49-47-39(29-33-18-9-6-10-19-33)51(43)45-31-37-23-12-21-35(15-4-2)41(37)53-25-13-24-52-40(34)36/h3-12,16-23,30-31H,1-2,13-15,24-29H2/b44-30-,45-31+.
What are the key properties of (2Z,18Z)-5,16-dibenzyl-24,32-bis(prop-2-enyl)-26,30-dioxa-9,12-dithia-3,4,6,7,14,15,17,18-octazapentacyclo[29.4.0.04,8.013,17.020,25]pentatriaconta-1(31),2,5,7,13,15,18,20(25),21,23,32,34-dodecaene?
(2Z,18Z)-5,16-dibenzyl-24,32-bis(prop-2-enyl)-26,30-dioxa-9,12-dithia-3,4,6,7,14,15,17,18-octazapentacyclo[29.4.0.04,8.013,17.020,25]pentatriaconta-1(31),2,5,7,13,15,18,20(25),21,23,32,34-dodecaene has a molecular weight of 767.00 g/mol, XLogP of 8.32, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,18Z)-5,16-dibenzyl-24,32-bis(prop-2-enyl)-26,30-dioxa-9,12-dithia-3,4,6,7,14,15,17,18-octazapentacyclo[29.4.0.04,8.013,17.020,25]pentatriaconta-1(31),2,5,7,13,15,18,20(25),21,23,32,34-dodecaene is sourced from PubChem (CID 100944227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).