tribenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate

C56H39N9O8S4 — CID 167050818

IUPACtribenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate
SMILESCCCOc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c4sc5cc(-c6sc(N=C(C#N)C#N)cc6OCCC)n(C(=O)OCc6ccccc6)c5c4n(C(=O)OCc4ccccc4)c3c2n1C(=O)OCc1ccccc1
InChIInChI=1S/C56H39N9O8S4/c1-3-20-69-40-24-44(61-36(26-57)27-58)76-50(40)38-22-42-46(63(38)54(66)71-30-33-14-8-5-9-15-33)48-52(74-42)53-49(65(48)56(68)73-32-35-18-12-7-13-19-35)47-43(75-53)23-39(64(47)55(67)72-31-34-16-10-6-11-17-34)51-41(70-21-4-2)25-45(77-51)62-37(28-59)29-60/h5-19,22-25H,3-4,20-21,30-32H2,1-2H3
InChIKeyLORGBXNLENSIFW-UHFFFAOYSA-N
MW1094.25 g/mol
LogP14.66
Rot. Bonds16

About tribenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate

tribenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate (PubChem CID 167050818) has the molecular formula C56H39N9O8S4 and a molecular weight of 1094.25 g/mol. Its IUPAC name is tribenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate.

Molecular Properties

Compound Nametribenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate
PubChem CID167050818
Molecular FormulaC56H39N9O8S4
Molecular Weight1094.25 g/mol
Exact Mass1093.18
IUPAC Nametribenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate
SMILESCCCOc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c4sc5cc(-c6sc(N=C(C#N)C#N)cc6OCCC)n(C(=O)OCc6ccccc6)c5c4n(C(=O)OCc4ccccc4)c3c2n1C(=O)OCc1ccccc1
InChIInChI=1S/C56H39N9O8S4/c1-3-20-69-40-24-44(61-36(26-57)27-58)76-50(40)38-22-42-46(63(38)54(66)71-30-33-14-8-5-9-15-33)48-52(74-42)53-49(65(48)56(68)73-32-35-18-12-7-13-19-35)47-43(75-53)23-39(64(47)55(67)72-31-34-16-10-6-11-17-34)51-41(70-21-4-2)25-45(77-51)62-37(28-59)29-60/h5-19,22-25H,3-4,20-21,30-32H2,1-2H3
InChIKeyLORGBXNLENSIFW-UHFFFAOYSA-N
XLogP14.66
TPSA232.03 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.25
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tribenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tribenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate?
The IUPAC name of tribenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate (CID 167050818) is tribenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate.
What is the SMILES notation for tribenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate?
The canonical SMILES for tribenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate is CCCOc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c4sc5cc(-c6sc(N=C(C#N)C#N)cc6OCCC)n(C(=O)OCc6ccccc6)c5c4n(C(=O)OCc4ccccc4)c3c2n1C(=O)OCc1ccccc1.
What is the InChIKey of tribenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate?
The InChIKey is LORGBXNLENSIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N9O8S4/c1-3-20-69-40-24-44(61-36(26-57)27-58)76-50(40)38-22-42-46(63(38)54(66)71-30-33-14-8-5-9-15-33)48-52(74-42)53-49(65(48)56(68)73-32-35-18-12-7-13-19-35)47-43(75-53)23-39(64(47)55(67)72-31-34-16-10-6-11-17-34)51-41(70-21-4-2)25-45(77-51)62-37(28-59)29-60/h5-19,22-25H,3-4,20-21,30-32H2,1-2H3.
What are the key properties of tribenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate?
tribenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate has a molecular weight of 1094.25 g/mol, XLogP of 14.66, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate is sourced from PubChem (CID 167050818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).