dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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

C46H24N8O6S6 — CID 167051603

IUPACdibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3c(sc4c5sc(-c6sc(N=C(C#N)C#N)cc6OC)cc5n(C(=O)OCc5ccccc5)c43)c1n2C(=O)OCc1ccccc1
InChIInChI=1S/C46H24N8O6S6/c1-57-29-15-33(51-25(17-47)18-48)63-39(29)31-13-27-37(61-31)41-35(53(27)45(55)59-21-23-9-5-3-6-10-23)43-44(65-41)36-42(66-43)38-28(54(36)46(56)60-22-24-11-7-4-8-12-24)14-32(62-38)40-30(58-2)16-34(64-40)52-26(19-49)20-50/h3-16H,21-22H2,1-2H3
InChIKeySUQYBRPRRYCBAQ-UHFFFAOYSA-N
MW977.15 g/mol
LogP13.38
Rot. Bonds10

About dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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-methoxythiophen-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 167051603) has the molecular formula C46H24N8O6S6 and a molecular weight of 977.15 g/mol. Its IUPAC name is dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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-methoxythiophen-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 CID167051603
Molecular FormulaC46H24N8O6S6
Molecular Weight977.15 g/mol
Exact Mass976.01
IUPAC Namedibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3c(sc4c5sc(-c6sc(N=C(C#N)C#N)cc6OC)cc5n(C(=O)OCc5ccccc5)c43)c1n2C(=O)OCc1ccccc1
InChIInChI=1S/C46H24N8O6S6/c1-57-29-15-33(51-25(17-47)18-48)63-39(29)31-13-27-37(61-31)41-35(53(27)45(55)59-21-23-9-5-3-6-10-23)43-44(65-41)36-42(66-43)38-28(54(36)46(56)60-22-24-11-7-4-8-12-24)14-32(62-38)40-30(58-2)16-34(64-40)52-26(19-49)20-50/h3-16H,21-22H2,1-2H3
InChIKeySUQYBRPRRYCBAQ-UHFFFAOYSA-N
XLogP13.38
TPSA200.80 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.15
LogP ≤ 513.38
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-methoxythiophen-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-methoxythiophen-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-methoxythiophen-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 167051603) is dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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-methoxythiophen-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-methoxythiophen-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 COc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3c(sc4c5sc(-c6sc(N=C(C#N)C#N)cc6OC)cc5n(C(=O)OCc5ccccc5)c43)c1n2C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 SUQYBRPRRYCBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24N8O6S6/c1-57-29-15-33(51-25(17-47)18-48)63-39(29)31-13-27-37(61-31)41-35(53(27)45(55)59-21-23-9-5-3-6-10-23)43-44(65-41)36-42(66-43)38-28(54(36)46(56)60-22-24-11-7-4-8-12-24)14-32(62-38)40-30(58-2)16-34(64-40)52-26(19-49)20-50/h3-16H,21-22H2,1-2H3.
What are the key properties of dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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-methoxythiophen-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 977.15 g/mol, XLogP of 13.38, 10 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-methoxythiophen-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 167051603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).