tetrabenzyl 4,11-bis[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-3,10-dithia-5,12-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,14,14-tetracarboxylate

C62H42N2O12S2 — CID 167059529

IUPACtetrabenzyl 4,11-bis[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-3,10-dithia-5,12-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,14,14-tetracarboxylate
SMILESO=C1C(=Cc2nc3c(s2)C2=C(c4sc(C=C5C(=O)C6=CCCC=C6C5=O)nc4C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)C2=CCCC=C12
InChIInChI=1S/C62H42N2O12S2/c65-49-39-25-13-14-26-40(39)50(66)43(49)29-45-63-55-54(78-45)48-47(61(55,57(69)73-31-35-17-5-1-6-18-35)58(70)74-32-36-19-7-2-8-20-36)53-56(64-46(77-53)30-44-51(67)41-27-15-16-28-42(41)52(44)68)62(48,59(71)75-33-37-21-9-3-10-22-37)60(72)76-34-38-23-11-4-12-24-38/h1-12,17-30H,13-16,31-34H2
InChIKeyMQZFIBRDOKCGRS-UHFFFAOYSA-N
MW1071.15 g/mol
LogP9.35
Rot. Bonds14

About tetrabenzyl 4,11-bis[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-3,10-dithia-5,12-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,14,14-tetracarboxylate

tetrabenzyl 4,11-bis[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-3,10-dithia-5,12-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,14,14-tetracarboxylate (PubChem CID 167059529) has the molecular formula C62H42N2O12S2 and a molecular weight of 1071.15 g/mol. Its IUPAC name is tetrabenzyl 4,11-bis[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-3,10-dithia-5,12-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,14,14-tetracarboxylate.

Molecular Properties

Compound Nametetrabenzyl 4,11-bis[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-3,10-dithia-5,12-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,14,14-tetracarboxylate
PubChem CID167059529
Molecular FormulaC62H42N2O12S2
Molecular Weight1071.15 g/mol
Exact Mass1070.22
IUPAC Nametetrabenzyl 4,11-bis[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-3,10-dithia-5,12-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,14,14-tetracarboxylate
SMILESO=C1C(=Cc2nc3c(s2)C2=C(c4sc(C=C5C(=O)C6=CCCC=C6C5=O)nc4C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)C2=CCCC=C12
InChIInChI=1S/C62H42N2O12S2/c65-49-39-25-13-14-26-40(39)50(66)43(49)29-45-63-55-54(78-45)48-47(61(55,57(69)73-31-35-17-5-1-6-18-35)58(70)74-32-36-19-7-2-8-20-36)53-56(64-46(77-53)30-44-51(67)41-27-15-16-28-42(41)52(44)68)62(48,59(71)75-33-37-21-9-3-10-22-37)60(72)76-34-38-23-11-4-12-24-38/h1-12,17-30H,13-16,31-34H2
InChIKeyMQZFIBRDOKCGRS-UHFFFAOYSA-N
XLogP9.35
TPSA199.26 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.15
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'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 4,11-bis[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-3,10-dithia-5,12-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,14,14-tetracarboxylate with MolForge

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Related Compounds

dibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
CID 167050861
tetrabenzyl 6,16-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate
CID 167050520
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
tetrabenzyl 6,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[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 167051246
hexabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,10,10,13,13-hexacarboxylate
CID 167051820
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
benzyl 9,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate
CID 167050945
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
dibenzyl 2,7-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate
CID 167050914
dibenzyl 2,7-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate
CID 167050902
tetrabenzyl 4,11-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-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 167051034
dibenzyl 4,10-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
CID 174005315

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 4,11-bis[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-3,10-dithia-5,12-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,14,14-tetracarboxylate?
The IUPAC name of tetrabenzyl 4,11-bis[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-3,10-dithia-5,12-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,14,14-tetracarboxylate (CID 167059529) is tetrabenzyl 4,11-bis[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-3,10-dithia-5,12-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,14,14-tetracarboxylate.
What is the SMILES notation for tetrabenzyl 4,11-bis[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-3,10-dithia-5,12-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,14,14-tetracarboxylate?
The canonical SMILES for tetrabenzyl 4,11-bis[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-3,10-dithia-5,12-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,14,14-tetracarboxylate is O=C1C(=Cc2nc3c(s2)C2=C(c4sc(C=C5C(=O)C6=CCCC=C6C5=O)nc4C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)C2=CCCC=C12.
What is the InChIKey of tetrabenzyl 4,11-bis[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-3,10-dithia-5,12-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,14,14-tetracarboxylate?
The InChIKey is MQZFIBRDOKCGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N2O12S2/c65-49-39-25-13-14-26-40(39)50(66)43(49)29-45-63-55-54(78-45)48-47(61(55,57(69)73-31-35-17-5-1-6-18-35)58(70)74-32-36-19-7-2-8-20-36)53-56(64-46(77-53)30-44-51(67)41-27-15-16-28-42(41)52(44)68)62(48,59(71)75-33-37-21-9-3-10-22-37)60(72)76-34-38-23-11-4-12-24-38/h1-12,17-30H,13-16,31-34H2.
What are the key properties of tetrabenzyl 4,11-bis[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-3,10-dithia-5,12-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,14,14-tetracarboxylate?
tetrabenzyl 4,11-bis[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-3,10-dithia-5,12-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,14,14-tetracarboxylate has a molecular weight of 1071.15 g/mol, XLogP of 9.35, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabenzyl 4,11-bis[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-3,10-dithia-5,12-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,14,14-tetracarboxylate is sourced from PubChem (CID 167059529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).