tetrabenzyl 7,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate

C84H48O14S4 — CID 167051772

IUPACtetrabenzyl 7,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate
SMILESO=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(C=C3C(=O)c4cc6cc7ccccc7cc6cc4C3=O)cc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O5)C(=O)c2cc3cc4ccccc4cc3cc21
InChIInChI=1S/C84H48O14S4/c85-67-59-33-53-29-49-25-13-14-26-50(49)30-54(53)34-60(59)68(86)63(67)37-57-39-65-73(99-57)75-71(97-83(65,79(89)93-41-45-17-5-1-6-18-45)80(90)94-42-46-19-7-2-8-20-46)77-78(101-75)72-76(102-77)74-66(84(98-72,81(91)95-43-47-21-9-3-10-22-47)82(92)96-44-48-23-11-4-12-24-48)40-58(100-74)38-64-69(87)61-35-55-31-51-27-15-16-28-52(51)32-56(55)36-62(61)70(64)88/h1-40H,41-44H2
InChIKeyJTSCOKIKULETDN-UHFFFAOYSA-N
MW1409.56 g/mol
LogP18.11
Rot. Bonds14

About tetrabenzyl 7,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate

tetrabenzyl 7,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate (PubChem CID 167051772) has the molecular formula C84H48O14S4 and a molecular weight of 1409.56 g/mol. Its IUPAC name is tetrabenzyl 7,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate.

Molecular Properties

Compound Nametetrabenzyl 7,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate
PubChem CID167051772
Molecular FormulaC84H48O14S4
Molecular Weight1409.56 g/mol
Exact Mass1408.19
IUPAC Nametetrabenzyl 7,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate
SMILESO=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(C=C3C(=O)c4cc6cc7ccccc7cc6cc4C3=O)cc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O5)C(=O)c2cc3cc4ccccc4cc3cc21
InChIInChI=1S/C84H48O14S4/c85-67-59-33-53-29-49-25-13-14-26-50(49)30-54(53)34-60(59)68(86)63(67)37-57-39-65-73(99-57)75-71(97-83(65,79(89)93-41-45-17-5-1-6-18-45)80(90)94-42-46-19-7-2-8-20-46)77-78(101-75)72-76(102-77)74-66(84(98-72,81(91)95-43-47-21-9-3-10-22-47)82(92)96-44-48-23-11-4-12-24-48)40-58(100-74)38-64-69(87)61-35-55-31-51-27-15-16-28-52(51)32-56(55)36-62(61)70(64)88/h1-40H,41-44H2
InChIKeyJTSCOKIKULETDN-UHFFFAOYSA-N
XLogP18.11
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.56
LogP ≤ 518.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze tetrabenzyl 7,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dibenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,17-dicarboxylate
CID 167051910
tetrabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate
CID 167050674
tetrabenzyl 6,16-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[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-3,3,13,13-tetracarboxylate
CID 167050475
tetrabenzyl 6,18-bis[(1,3-dioxoinden-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate
CID 167050643
tetrabenzyl 6,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),23-heptaene-9,9,21,21-tetracarboxylate
CID 167059850
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[(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
tetrabenzyl 7,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate
CID 174005419
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
tetrabenzyl 7,18-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate
CID 174005163
2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
CID 164978510
dibenzyl 6-[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-15-[(6-methyl-1,3-dioxo-6,7-dihydro-5H-azulen-2-ylidene)methyl]-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate
CID 167059625

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 7,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate?
The IUPAC name of tetrabenzyl 7,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate (CID 167051772) is tetrabenzyl 7,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate.
What is the SMILES notation for tetrabenzyl 7,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate?
The canonical SMILES for tetrabenzyl 7,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate is O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(C=C3C(=O)c4cc6cc7ccccc7cc6cc4C3=O)cc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O5)C(=O)c2cc3cc4ccccc4cc3cc21.
What is the InChIKey of tetrabenzyl 7,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate?
The InChIKey is JTSCOKIKULETDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H48O14S4/c85-67-59-33-53-29-49-25-13-14-26-50(49)30-54(53)34-60(59)68(86)63(67)37-57-39-65-73(99-57)75-71(97-83(65,79(89)93-41-45-17-5-1-6-18-45)80(90)94-42-46-19-7-2-8-20-46)77-78(101-75)72-76(102-77)74-66(84(98-72,81(91)95-43-47-21-9-3-10-22-47)82(92)96-44-48-23-11-4-12-24-48)40-58(100-74)38-64-69(87)61-35-55-31-51-27-15-16-28-52(51)32-56(55)36-62(61)70(64)88/h1-40H,41-44H2.
What are the key properties of tetrabenzyl 7,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate?
tetrabenzyl 7,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate has a molecular weight of 1409.56 g/mol, XLogP of 18.11, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabenzyl 7,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate is sourced from PubChem (CID 167051772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).