dibenzyl 6,16-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate

C54H22N6O8S4 — CID 167051875

IUPACdibenzyl 6,16-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate
SMILESN#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c(s1)c1sc4c(sc5c6sc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)cc6n(C(=O)OCc6ccccc6)c54)c1n3C(=O)OCc1ccccc1)C2=O
InChIInChI=1S/C54H22N6O8S4/c55-19-27-11-33-34(12-28(27)20-56)44(62)37(43(33)61)15-31-17-39-47(69-31)49-41(59(39)53(65)67-23-25-7-3-1-4-8-25)51-52(71-49)42-50(72-51)48-40(60(42)54(66)68-24-26-9-5-2-6-10-26)18-32(70-48)16-38-45(63)35-13-29(21-57)30(22-58)14-36(35)46(38)64/h1-18H,23-24H2
InChIKeyTVPVZEVTBKBYNV-UHFFFAOYSA-N
MW1011.07 g/mol
LogP12.08
Rot. Bonds6

About dibenzyl 6,16-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate

dibenzyl 6,16-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate (PubChem CID 167051875) has the molecular formula C54H22N6O8S4 and a molecular weight of 1011.07 g/mol. Its IUPAC name is dibenzyl 6,16-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 6,16-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate
PubChem CID167051875
Molecular FormulaC54H22N6O8S4
Molecular Weight1011.07 g/mol
Exact Mass1010.04
IUPAC Namedibenzyl 6,16-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate
SMILESN#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c(s1)c1sc4c(sc5c6sc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)cc6n(C(=O)OCc6ccccc6)c54)c1n3C(=O)OCc1ccccc1)C2=O
InChIInChI=1S/C54H22N6O8S4/c55-19-27-11-33-34(12-28(27)20-56)44(62)37(43(33)61)15-31-17-39-47(69-31)49-41(59(39)53(65)67-23-25-7-3-1-4-8-25)51-52(71-49)42-50(72-51)48-40(60(42)54(66)68-24-26-9-5-2-6-10-26)18-32(70-48)16-38-45(63)35-13-29(21-57)30(22-58)14-36(35)46(38)64/h1-18H,23-24H2
InChIKeyTVPVZEVTBKBYNV-UHFFFAOYSA-N
XLogP12.08
TPSA225.90 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.07
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 dibenzyl 6,16-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 6,16-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate?
The IUPAC name of dibenzyl 6,16-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate (CID 167051875) is dibenzyl 6,16-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate.
What is the SMILES notation for dibenzyl 6,16-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate?
The canonical SMILES for dibenzyl 6,16-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate is N#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c(s1)c1sc4c(sc5c6sc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)cc6n(C(=O)OCc6ccccc6)c54)c1n3C(=O)OCc1ccccc1)C2=O.
What is the InChIKey of dibenzyl 6,16-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate?
The InChIKey is TVPVZEVTBKBYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H22N6O8S4/c55-19-27-11-33-34(12-28(27)20-56)44(62)37(43(33)61)15-31-17-39-47(69-31)49-41(59(39)53(65)67-23-25-7-3-1-4-8-25)51-52(71-49)42-50(72-51)48-40(60(42)54(66)68-24-26-9-5-2-6-10-26)18-32(70-48)16-38-45(63)35-13-29(21-57)30(22-58)14-36(35)46(38)64/h1-18H,23-24H2.
What are the key properties of dibenzyl 6,16-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate?
dibenzyl 6,16-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate has a molecular weight of 1011.07 g/mol, XLogP of 12.08, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 6,16-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,13-dicarboxylate is sourced from PubChem (CID 167051875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).