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

C66H46N6O10S5 — CID 167051632

IUPACtetrabenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
SMILESCCCOc1cc(N=C(C#N)C#N)sc1C1=Cc2sc3c4c(sc3c2C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)-c1sc(-c2sc(N=C(C#N)C#N)cc2OCCC)cc1C4(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C66H46N6O10S5/c1-3-25-77-47-29-51(71-43(31-67)32-68)85-55(47)45-27-49-53(65(45,61(73)79-35-39-17-9-5-10-18-39)62(74)80-36-40-19-11-6-12-20-40)58-60(83-49)54-59(87-58)56-46(28-50(84-56)57-48(78-26-4-2)30-52(86-57)72-44(33-69)34-70)66(54,63(75)81-37-41-21-13-7-14-22-41)64(76)82-38-42-23-15-8-16-24-42/h5-24,27-30H,3-4,25-26,35-38H2,1-2H3
InChIKeyBVNKYUCNOYAYFB-UHFFFAOYSA-N
MW1243.46 g/mol
LogP14.66
Rot. Bonds22

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

tetrabenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate (PubChem CID 167051632) has the molecular formula C66H46N6O10S5 and a molecular weight of 1243.46 g/mol. Its IUPAC name is tetrabenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate.

Molecular Properties

Compound Nametetrabenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
PubChem CID167051632
Molecular FormulaC66H46N6O10S5
Molecular Weight1243.46 g/mol
Exact Mass1242.19
IUPAC Nametetrabenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
SMILESCCCOc1cc(N=C(C#N)C#N)sc1C1=Cc2sc3c4c(sc3c2C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)-c1sc(-c2sc(N=C(C#N)C#N)cc2OCCC)cc1C4(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C66H46N6O10S5/c1-3-25-77-47-29-51(71-43(31-67)32-68)85-55(47)45-27-49-53(65(45,61(73)79-35-39-17-9-5-10-18-39)62(74)80-36-40-19-11-6-12-20-40)58-60(83-49)54-59(87-58)56-46(28-50(84-56)57-48(78-26-4-2)30-52(86-57)72-44(33-69)34-70)66(54,63(75)81-37-41-21-13-7-14-22-41)64(76)82-38-42-23-15-8-16-24-42/h5-24,27-30H,3-4,25-26,35-38H2,1-2H3
InChIKeyBVNKYUCNOYAYFB-UHFFFAOYSA-N
XLogP14.66
TPSA243.54 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.46
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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

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Related Compounds

dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate
CID 167051131
dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate
CID 167051132
dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,11-dicarboxylate
CID 167051180
tetrabenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10,14,14-tetracarboxylate
CID 167050777
tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
CID 174005230
dibenzyl 14-[5-(dicyanomethylideneamino)thiophen-2-yl]-6-[5-(3,3-dicyanopropa-1,2-dienyl)thiophen-2-yl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate
CID 167059778
tetrabenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
CID 167051649
dibenzyl 6,15-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate
CID 167050721
tetrabenzyl 6,14-bis[(1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
CID 167051625
tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
CID 167051631
tetrabenzyl 4,11-bis[3-(dicyanomethylidene)cyclohexen-1-yl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate
CID 167051781
tetrabenzyl 6,14-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
CID 167051652

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate?
The IUPAC name of tetrabenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate (CID 167051632) is tetrabenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate.
What is the SMILES notation for tetrabenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate?
The canonical SMILES for tetrabenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate is CCCOc1cc(N=C(C#N)C#N)sc1C1=Cc2sc3c4c(sc3c2C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)-c1sc(-c2sc(N=C(C#N)C#N)cc2OCCC)cc1C4(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of tetrabenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate?
The InChIKey is BVNKYUCNOYAYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N6O10S5/c1-3-25-77-47-29-51(71-43(31-67)32-68)85-55(47)45-27-49-53(65(45,61(73)79-35-39-17-9-5-10-18-39)62(74)80-36-40-19-11-6-12-20-40)58-60(83-49)54-59(87-58)56-46(28-50(84-56)57-48(78-26-4-2)30-52(86-57)72-44(33-69)34-70)66(54,63(75)81-37-41-21-13-7-14-22-41)64(76)82-38-42-23-15-8-16-24-42/h5-24,27-30H,3-4,25-26,35-38H2,1-2H3.
What are the key properties of tetrabenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate?
tetrabenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate has a molecular weight of 1243.46 g/mol, XLogP of 14.66, 22 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate is sourced from PubChem (CID 167051632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).