tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,13,13-tetracarboxylate

About tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,13,13-tetracarboxylate

tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,13,13-tetracarboxylate (PubChem CID 167050810) has the molecular formula C66H40O12S3 and a molecular weight of 1121.23 g/mol. Its IUPAC name is tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,13,13-tetracarboxylate.

Molecular Properties

Compound Name	tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,13,13-tetracarboxylate
PubChem CID	167050810
Molecular Formula	C66H40O12S3
Molecular Weight	1121.23 g/mol
Exact Mass	1120.17
IUPAC Name	tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,13,13-tetracarboxylate
SMILES	O=C1C(=O)c2ccccc2/C1=C/C1=Cc2sc3c(c2C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)c1c-3sc2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc12
InChI	InChI=1S/C66H40O12S3/c67-54-45-27-15-13-25-43(45)47(56(54)69)29-41-30-49-51(65(41,61(71)75-33-37-17-5-1-6-18-37)62(72)76-34-38-19-7-2-8-20-38)52-59(80-49)60-53(58-50(81-60)32-42(79-58)31-48-44-26-14-16-28-46(44)55(68)57(48)70)66(52,63(73)77-35-39-21-9-3-10-22-39)64(74)78-36-40-23-11-4-12-24-40/h1-32H,33-36H2/b47-29-,48-31-
InChIKey	KAVXHHXNPWGWNG-NJTWKMSKSA-N
XLogP	12.05
TPSA	173.48 Å²
H-Bond Donors
H-Bond Acceptors	15
Rotatable Bonds	14
Heavy Atoms	81
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.23
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,13,13-tetracarboxylate?

The IUPAC name of tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,13,13-tetracarboxylate (CID 167050810) is tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,13,13-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,13,13-tetracarboxylate?

The canonical SMILES for tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,13,13-tetracarboxylate is O=C1C(=O)c2ccccc2/C1=C/C1=Cc2sc3c(c2C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)c1c-3sc2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc12.

What is the InChIKey of tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,13,13-tetracarboxylate?

The InChIKey is KAVXHHXNPWGWNG-NJTWKMSKSA-N. The full InChI is InChI=1S/C66H40O12S3/c67-54-45-27-15-13-25-43(45)47(56(54)69)29-41-30-49-51(65(41,61(71)75-33-37-17-5-1-6-18-37)62(72)76-34-38-19-7-2-8-20-38)52-59(80-49)60-53(58-50(81-60)32-42(79-58)31-48-44-26-14-16-28-46(44)55(68)57(48)70)66(52,63(73)77-35-39-21-9-3-10-22-39)64(74)78-36-40-23-11-4-12-24-40/h1-32H,33-36H2/b47-29-,48-31-.

What are the key properties of tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,13,13-tetracarboxylate?

tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,13,13-tetracarboxylate has a molecular weight of 1121.23 g/mol, XLogP of 12.05, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,13,13-tetracarboxylate is sourced from PubChem (CID 167050810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).