tetrabenzyl 4,11-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,10,10-tetracarboxylate

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

tetrabenzyl 4,11-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,10,10-tetracarboxylate (PubChem CID 167050541) has the molecular formula C64H40O12S2 and a molecular weight of 1065.15 g/mol. Its IUPAC name is tetrabenzyl 4,11-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,10,10-tetracarboxylate.

Molecular Properties

Compound Name	tetrabenzyl 4,11-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,10,10-tetracarboxylate
PubChem CID	167050541
Molecular Formula	C64H40O12S2
Molecular Weight	1065.15 g/mol
Exact Mass	1064.20
IUPAC Name	tetrabenzyl 4,11-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,10,10-tetracarboxylate
SMILES	O=C1C(=O)c2ccccc2/C1=C/C1=Cc2sc3c(c2C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)c1cc(/C=C2\C(=O)C(=O)c4ccccc42)sc1-3
InChI	InChI=1S/C64H40O12S2/c65-53-45-27-15-13-25-43(45)47(55(53)67)29-41-30-50-51(63(41,59(69)73-33-37-17-5-1-6-18-37)60(70)74-34-38-19-7-2-8-20-38)52-58(78-50)57-49(32-42(77-57)31-48-44-26-14-16-28-46(44)54(66)56(48)68)64(52,61(71)75-35-39-21-9-3-10-22-39)62(72)76-36-40-23-11-4-12-24-40/h1-32H,33-36H2/b47-29-,48-31-
InChIKey	ADKUPHBJSDHXDF-NJTWKMSKSA-N
XLogP	10.84
TPSA	173.48 Å²
H-Bond Donors
H-Bond Acceptors	14
Rotatable Bonds	14
Heavy Atoms	78
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.15
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 tetrabenzyl 4,11-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,10,10-tetracarboxylate?

The IUPAC name of tetrabenzyl 4,11-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,10,10-tetracarboxylate (CID 167050541) is tetrabenzyl 4,11-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,10,10-tetracarboxylate.

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

The canonical SMILES for tetrabenzyl 4,11-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,10,10-tetracarboxylate is O=C1C(=O)c2ccccc2/C1=C/C1=Cc2sc3c(c2C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)c1cc(/C=C2\C(=O)C(=O)c4ccccc42)sc1-3.

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

The InChIKey is ADKUPHBJSDHXDF-NJTWKMSKSA-N. The full InChI is InChI=1S/C64H40O12S2/c65-53-45-27-15-13-25-43(45)47(55(53)67)29-41-30-50-51(63(41,59(69)73-33-37-17-5-1-6-18-37)60(70)74-34-38-19-7-2-8-20-38)52-58(78-50)57-49(32-42(77-57)31-48-44-26-14-16-28-46(44)54(66)56(48)68)64(52,61(71)75-35-39-21-9-3-10-22-39)62(72)76-36-40-23-11-4-12-24-40/h1-32H,33-36H2/b47-29-,48-31-.

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

tetrabenzyl 4,11-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,10,10-tetracarboxylate has a molecular weight of 1065.15 g/mol, XLogP of 10.84, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 4,11-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,10,10-tetracarboxylate is sourced from PubChem (CID 167050541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).