dibenzyl 4,11-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate

About dibenzyl 4,11-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate

dibenzyl 4,11-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate (PubChem CID 167051483) has the molecular formula C47H22F4O8S3 and a molecular weight of 886.88 g/mol. Its IUPAC name is dibenzyl 4,11-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate.

Molecular Properties

Compound Name	dibenzyl 4,11-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate
PubChem CID	167051483
Molecular Formula	C47H22F4O8S3
Molecular Weight	886.88 g/mol
Exact Mass	886.04
IUPAC Name	dibenzyl 4,11-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate
SMILES	O=C1C(=O)c2c(F)cc(F)cc2/C1=C/C1=Cc2sc3c(sc4cc(/C=C5\C(=O)C(=O)c6c(F)cc(F)cc65)sc43)c2C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChI	InChI=1S/C47H22F4O8S3/c48-24-13-27-29(38(52)40(54)35(27)31(50)15-24)11-23-12-33-37(47(23,45(56)58-19-21-7-3-1-4-8-21)46(57)59-20-22-9-5-2-6-10-22)43-44(61-33)42-34(62-43)18-26(60-42)17-30-28-14-25(49)16-32(51)36(28)41(55)39(30)53/h1-18H,19-20H2/b29-11-,30-17-
InChIKey	ZOGNVMXNBDCIKG-CHXJBGFESA-N
XLogP	10.01
TPSA	120.88 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.88
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4,11-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate?

The IUPAC name of dibenzyl 4,11-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate (CID 167051483) is dibenzyl 4,11-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate.

What is the SMILES notation for dibenzyl 4,11-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate?

The canonical SMILES for dibenzyl 4,11-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate is O=C1C(=O)c2c(F)cc(F)cc2/C1=C/C1=Cc2sc3c(sc4cc(/C=C5\C(=O)C(=O)c6c(F)cc(F)cc65)sc43)c2C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of dibenzyl 4,11-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate?

The InChIKey is ZOGNVMXNBDCIKG-CHXJBGFESA-N. The full InChI is InChI=1S/C47H22F4O8S3/c48-24-13-27-29(38(52)40(54)35(27)31(50)15-24)11-23-12-33-37(47(23,45(56)58-19-21-7-3-1-4-8-21)46(57)59-20-22-9-5-2-6-10-22)43-44(61-33)42-34(62-43)18-26(60-42)17-30-28-14-25(49)16-32(51)36(28)41(55)39(30)53/h1-18H,19-20H2/b29-11-,30-17-.

What are the key properties of dibenzyl 4,11-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate?

dibenzyl 4,11-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate has a molecular weight of 886.88 g/mol, XLogP of 10.01, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 4,11-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate is sourced from PubChem (CID 167051483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).