dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate

C50H32N8O6S6 — CID 167051601

IUPACdibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate
SMILESCCCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3c(sc4c5sc(-c6sc(N=C(C#N)C#N)cc6OCCC)cc5n(C(=O)OCc5ccccc5)c43)c1n2C(=O)OCc1ccccc1
InChIInChI=1S/C50H32N8O6S6/c1-3-15-61-33-19-37(55-29(21-51)22-52)67-43(33)35-17-31-41(65-35)45-39(57(31)49(59)63-25-27-11-7-5-8-12-27)47-48(69-45)40-46(70-47)42-32(58(40)50(60)64-26-28-13-9-6-10-14-28)18-36(66-42)44-34(62-16-4-2)20-38(68-44)56-30(23-53)24-54/h5-14,17-20H,3-4,15-16,25-26H2,1-2H3
InChIKeyNPVYKLRYWXVLSR-UHFFFAOYSA-N
MW1033.26 g/mol
LogP14.95
Rot. Bonds14

About dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate

dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate (PubChem CID 167051601) has the molecular formula C50H32N8O6S6 and a molecular weight of 1033.26 g/mol. Its IUPAC name is dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate
PubChem CID167051601
Molecular FormulaC50H32N8O6S6
Molecular Weight1033.26 g/mol
Exact Mass1032.08
IUPAC Namedibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate
SMILESCCCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3c(sc4c5sc(-c6sc(N=C(C#N)C#N)cc6OCCC)cc5n(C(=O)OCc5ccccc5)c43)c1n2C(=O)OCc1ccccc1
InChIInChI=1S/C50H32N8O6S6/c1-3-15-61-33-19-37(55-29(21-51)22-52)67-43(33)35-17-31-41(65-35)45-39(57(31)49(59)63-25-27-11-7-5-8-12-27)47-48(69-45)40-46(70-47)42-32(58(40)50(60)64-26-28-13-9-6-10-14-28)18-36(66-42)44-34(62-16-4-2)20-38(68-44)56-30(23-53)24-54/h5-14,17-20H,3-4,15-16,25-26H2,1-2H3
InChIKeyNPVYKLRYWXVLSR-UHFFFAOYSA-N
XLogP14.95
TPSA200.80 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.26
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate?
The IUPAC name of dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate (CID 167051601) is dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate.
What is the SMILES notation for dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate?
The canonical SMILES for dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate is CCCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3c(sc4c5sc(-c6sc(N=C(C#N)C#N)cc6OCCC)cc5n(C(=O)OCc5ccccc5)c43)c1n2C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate?
The InChIKey is NPVYKLRYWXVLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N8O6S6/c1-3-15-61-33-19-37(55-29(21-51)22-52)67-43(33)35-17-31-41(65-35)45-39(57(31)49(59)63-25-27-11-7-5-8-12-27)47-48(69-45)40-46(70-47)42-32(58(40)50(60)64-26-28-13-9-6-10-14-28)18-36(66-42)44-34(62-16-4-2)20-38(68-44)56-30(23-53)24-54/h5-14,17-20H,3-4,15-16,25-26H2,1-2H3.
What are the key properties of dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate?
dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate has a molecular weight of 1033.26 g/mol, XLogP of 14.95, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate is sourced from PubChem (CID 167051601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).