benzyl 4,11-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate

C42H15N5O6S3 — CID 167051894

IUPACbenzyl 4,11-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate
SMILESN#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c(s1)c1sc4cc(C=C5C(=O)c6cc(C#N)c(C#N)cc6C5=O)sc4c1n3C(=O)OCc1ccccc1)C2=O
InChIInChI=1S/C42H15N5O6S3/c43-14-20-6-26-27(7-21(20)15-44)36(49)30(35(26)48)10-24-12-32-39(54-24)41-34(47(32)42(52)53-18-19-4-2-1-3-5-19)40-33(56-41)13-25(55-40)11-31-37(50)28-8-22(16-45)23(17-46)9-29(28)38(31)51/h1-13H,18H2
InChIKeyCQKVINDWPIJEET-UHFFFAOYSA-N
MW781.81 g/mol
LogP8.73
Rot. Bonds4

About benzyl 4,11-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate

benzyl 4,11-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate (PubChem CID 167051894) has the molecular formula C42H15N5O6S3 and a molecular weight of 781.81 g/mol. Its IUPAC name is benzyl 4,11-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate.

Molecular Properties

Compound Namebenzyl 4,11-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate
PubChem CID167051894
Molecular FormulaC42H15N5O6S3
Molecular Weight781.81 g/mol
Exact Mass781.02
IUPAC Namebenzyl 4,11-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate
SMILESN#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c(s1)c1sc4cc(C=C5C(=O)c6cc(C#N)c(C#N)cc6C5=O)sc4c1n3C(=O)OCc1ccccc1)C2=O
InChIInChI=1S/C42H15N5O6S3/c43-14-20-6-26-27(7-21(20)15-44)36(49)30(35(26)48)10-24-12-32-39(54-24)41-34(47(32)42(52)53-18-19-4-2-1-3-5-19)40-33(56-41)13-25(55-40)11-31-37(50)28-8-22(16-45)23(17-46)9-29(28)38(31)51/h1-13H,18H2
InChIKeyCQKVINDWPIJEET-UHFFFAOYSA-N
XLogP8.73
TPSA194.67 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.81
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze benzyl 4,11-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4,11-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate?
The IUPAC name of benzyl 4,11-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate (CID 167051894) is benzyl 4,11-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate.
What is the SMILES notation for benzyl 4,11-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate?
The canonical SMILES for benzyl 4,11-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate is N#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c(s1)c1sc4cc(C=C5C(=O)c6cc(C#N)c(C#N)cc6C5=O)sc4c1n3C(=O)OCc1ccccc1)C2=O.
What is the InChIKey of benzyl 4,11-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate?
The InChIKey is CQKVINDWPIJEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H15N5O6S3/c43-14-20-6-26-27(7-21(20)15-44)36(49)30(35(26)48)10-24-12-32-39(54-24)41-34(47(32)42(52)53-18-19-4-2-1-3-5-19)40-33(56-41)13-25(55-40)11-31-37(50)28-8-22(16-45)23(17-46)9-29(28)38(31)51/h1-13H,18H2.
What are the key properties of benzyl 4,11-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate?
benzyl 4,11-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate has a molecular weight of 781.81 g/mol, XLogP of 8.73, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,11-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate is sourced from PubChem (CID 167051894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).