dibenzyl 4,11-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dicarboxylate

C46H26N2O4S6 — CID 167050681

IUPACdibenzyl 4,11-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dicarboxylate
SMILESO=C(OCc1ccccc1)n1c2cc(C=C3C(=S)c4ccccc4C3=S)sc2c2c1c1sc(C=C3C(=S)c4ccccc4C3=S)cc1n2C(=O)OCc1ccccc1
InChIInChI=1S/C46H26N2O4S6/c49-45(51-23-25-11-3-1-4-12-25)47-35-21-27(19-33-39(53)29-15-7-8-16-30(29)40(33)54)57-43(35)38-37(47)44-36(48(38)46(50)52-24-26-13-5-2-6-14-26)22-28(58-44)20-34-41(55)31-17-9-10-18-32(31)42(34)56/h1-22H,23-24H2
InChIKeyLJCUZHLGSYOBSX-UHFFFAOYSA-N
MW863.13 g/mol
LogP12.31
Rot. Bonds6

About dibenzyl 4,11-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dicarboxylate

dibenzyl 4,11-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dicarboxylate (PubChem CID 167050681) has the molecular formula C46H26N2O4S6 and a molecular weight of 863.13 g/mol. Its IUPAC name is dibenzyl 4,11-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4,11-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dicarboxylate
PubChem CID167050681
Molecular FormulaC46H26N2O4S6
Molecular Weight863.13 g/mol
Exact Mass862.02
IUPAC Namedibenzyl 4,11-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dicarboxylate
SMILESO=C(OCc1ccccc1)n1c2cc(C=C3C(=S)c4ccccc4C3=S)sc2c2c1c1sc(C=C3C(=S)c4ccccc4C3=S)cc1n2C(=O)OCc1ccccc1
InChIInChI=1S/C46H26N2O4S6/c49-45(51-23-25-11-3-1-4-12-25)47-35-21-27(19-33-39(53)29-15-7-8-16-30(29)40(33)54)57-43(35)38-37(47)44-36(48(38)46(50)52-24-26-13-5-2-6-14-26)22-28(58-44)20-34-41(55)31-17-9-10-18-32(31)42(34)56/h1-22H,23-24H2
InChIKeyLJCUZHLGSYOBSX-UHFFFAOYSA-N
XLogP12.31
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.13
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze dibenzyl 4,11-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 4,11-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dicarboxylate?
The IUPAC name of dibenzyl 4,11-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dicarboxylate (CID 167050681) is dibenzyl 4,11-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dicarboxylate.
What is the SMILES notation for dibenzyl 4,11-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dicarboxylate?
The canonical SMILES for dibenzyl 4,11-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dicarboxylate is O=C(OCc1ccccc1)n1c2cc(C=C3C(=S)c4ccccc4C3=S)sc2c2c1c1sc(C=C3C(=S)c4ccccc4C3=S)cc1n2C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 4,11-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dicarboxylate?
The InChIKey is LJCUZHLGSYOBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2O4S6/c49-45(51-23-25-11-3-1-4-12-25)47-35-21-27(19-33-39(53)29-15-7-8-16-30(29)40(33)54)57-43(35)38-37(47)44-36(48(38)46(50)52-24-26-13-5-2-6-14-26)22-28(58-44)20-34-41(55)31-17-9-10-18-32(31)42(34)56/h1-22H,23-24H2.
What are the key properties of dibenzyl 4,11-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dicarboxylate?
dibenzyl 4,11-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dicarboxylate has a molecular weight of 863.13 g/mol, XLogP of 12.31, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4,11-bis[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dicarboxylate is sourced from PubChem (CID 167050681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).