tetrabenzyl 4,11-bis[3-(dicyanomethylidene)cyclohexen-1-yl]-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

About tetrabenzyl 4,11-bis[3-(dicyanomethylidene)cyclohexen-1-yl]-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

tetrabenzyl 4,11-bis[3-(dicyanomethylidene)cyclohexen-1-yl]-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 (PubChem CID 167051781) has the molecular formula C62H44N4O8S2 and a molecular weight of 1037.19 g/mol. Its IUPAC name is tetrabenzyl 4,11-bis[3-(dicyanomethylidene)cyclohexen-1-yl]-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.

Molecular Properties

Compound Name	tetrabenzyl 4,11-bis[3-(dicyanomethylidene)cyclohexen-1-yl]-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
PubChem CID	167051781
Molecular Formula	C62H44N4O8S2
Molecular Weight	1037.19 g/mol
Exact Mass	1036.26
IUPAC Name	tetrabenzyl 4,11-bis[3-(dicyanomethylidene)cyclohexen-1-yl]-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
SMILES	N#CC(C#N)=C1C=C(C2=Cc3sc4c5c(sc4c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C=C(C2=CC(=C(C#N)C#N)CCC2)C5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CCC1
InChI	InChI=1S/C62H44N4O8S2/c63-31-47(32-64)43-23-13-25-45(27-43)49-29-51-53(61(49,57(67)71-35-39-15-5-1-6-16-39)58(68)72-36-40-17-7-2-8-18-40)55-56(75-51)54-52(76-55)30-50(46-26-14-24-44(28-46)48(33-65)34-66)62(54,59(69)73-37-41-19-9-3-10-20-41)60(70)74-38-42-21-11-4-12-22-42/h1-12,15-22,27-30H,13-14,23-26,35-38H2
InChIKey	BKUSSGKQVLLNDO-UHFFFAOYSA-N
XLogP	12.11
TPSA	200.36 Å²
H-Bond Donors
H-Bond Acceptors	14
Rotatable Bonds	14
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.19
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 4,11-bis[3-(dicyanomethylidene)cyclohexen-1-yl]-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?

The IUPAC name of tetrabenzyl 4,11-bis[3-(dicyanomethylidene)cyclohexen-1-yl]-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 167051781) is tetrabenzyl 4,11-bis[3-(dicyanomethylidene)cyclohexen-1-yl]-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.

What is the SMILES notation for tetrabenzyl 4,11-bis[3-(dicyanomethylidene)cyclohexen-1-yl]-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?

The canonical SMILES for tetrabenzyl 4,11-bis[3-(dicyanomethylidene)cyclohexen-1-yl]-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 is N#CC(C#N)=C1C=C(C2=Cc3sc4c5c(sc4c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C=C(C2=CC(=C(C#N)C#N)CCC2)C5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CCC1.

What is the InChIKey of tetrabenzyl 4,11-bis[3-(dicyanomethylidene)cyclohexen-1-yl]-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?

The InChIKey is BKUSSGKQVLLNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44N4O8S2/c63-31-47(32-64)43-23-13-25-45(27-43)49-29-51-53(61(49,57(67)71-35-39-15-5-1-6-16-39)58(68)72-36-40-17-7-2-8-18-40)55-56(75-51)54-52(76-55)30-50(46-26-14-24-44(28-46)48(33-65)34-66)62(54,59(69)73-37-41-19-9-3-10-20-41)60(70)74-38-42-21-11-4-12-22-42/h1-12,15-22,27-30H,13-14,23-26,35-38H2.

What are the key properties of tetrabenzyl 4,11-bis[3-(dicyanomethylidene)cyclohexen-1-yl]-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?

tetrabenzyl 4,11-bis[3-(dicyanomethylidene)cyclohexen-1-yl]-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 has a molecular weight of 1037.19 g/mol, XLogP of 12.11, 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[3-(dicyanomethylidene)cyclohexen-1-yl]-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 is sourced from PubChem (CID 167051781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).