benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate

C36H17N7O4S6 — CID 167050707

IUPACbenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c4sc5cc(-c6sc(N=C(C#N)C#N)cc6OC)sc5c4n(C(=O)OCc4ccccc4)c3c2s1
InChIInChI=1S/C36H17N7O4S6/c1-45-20-8-26(41-18(12-37)13-38)52-30(20)22-10-24-32(48-22)28-34(50-24)35-29(43(28)36(44)47-16-17-6-4-3-5-7-17)33-25(51-35)11-23(49-33)31-21(46-2)9-27(53-31)42-19(14-39)15-40/h3-11H,16H2,1-2H3
InChIKeyHLXMGKUCQCIDHF-UHFFFAOYSA-N
MW803.98 g/mol
LogP11.25
Rot. Bonds8

About benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate

benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate (PubChem CID 167050707) has the molecular formula C36H17N7O4S6 and a molecular weight of 803.98 g/mol. Its IUPAC name is benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate.

Molecular Properties

Compound Namebenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate
PubChem CID167050707
Molecular FormulaC36H17N7O4S6
Molecular Weight803.98 g/mol
Exact Mass802.97
IUPAC Namebenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c4sc5cc(-c6sc(N=C(C#N)C#N)cc6OC)sc5c4n(C(=O)OCc4ccccc4)c3c2s1
InChIInChI=1S/C36H17N7O4S6/c1-45-20-8-26(41-18(12-37)13-38)52-30(20)22-10-24-32(48-22)28-34(50-24)35-29(43(28)36(44)47-16-17-6-4-3-5-7-17)33-25(51-35)11-23(49-33)31-21(46-2)9-27(53-31)42-19(14-39)15-40/h3-11H,16H2,1-2H3
InChIKeyHLXMGKUCQCIDHF-UHFFFAOYSA-N
XLogP11.25
TPSA169.57 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.98
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate?
The IUPAC name of benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate (CID 167050707) is benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate.
What is the SMILES notation for benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate?
The canonical SMILES for benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate is COc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c4sc5cc(-c6sc(N=C(C#N)C#N)cc6OC)sc5c4n(C(=O)OCc4ccccc4)c3c2s1.
What is the InChIKey of benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate?
The InChIKey is HLXMGKUCQCIDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H17N7O4S6/c1-45-20-8-26(41-18(12-37)13-38)52-30(20)22-10-24-32(48-22)28-34(50-24)35-29(43(28)36(44)47-16-17-6-4-3-5-7-17)33-25(51-35)11-23(49-33)31-21(46-2)9-27(53-31)42-19(14-39)15-40/h3-11H,16H2,1-2H3.
What are the key properties of benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate?
benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate has a molecular weight of 803.98 g/mol, XLogP of 11.25, 8 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate is sourced from PubChem (CID 167050707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).