tetrabenzyl 6,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-10,10,22,22-tetracarboxylate

C76H40F4N6O12S2 — CID 174005350

IUPACtetrabenzyl 6,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-10,10,22,22-tetracarboxylate
SMILESN#CC(C#N)=C1C(=Nc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O3)c2sc(N=C3C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc2OC5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C76H40F4N6O12S2/c77-55-25-47-49(27-57(55)79)67(87)65(63(47)45(31-81)32-82)85-61-29-59-69(99-61)51-21-44-24-54-52(22-43(44)23-53(51)75(97-59,71(89)93-35-39-13-5-1-6-14-39)72(90)94-36-40-15-7-2-8-16-40)70-60(30-62(100-70)86-66-64(46(33-83)34-84)48-26-56(78)58(80)28-50(48)68(66)88)98-76(54,73(91)95-37-41-17-9-3-10-18-41)74(92)96-38-42-19-11-4-12-20-42/h1-30,43-44H,35-38H2
InChIKeyWJOAFHTZPJUHNV-UHFFFAOYSA-N
MW1369.31 g/mol
LogP13.72
Rot. Bonds14

About tetrabenzyl 6,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-10,10,22,22-tetracarboxylate

tetrabenzyl 6,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-10,10,22,22-tetracarboxylate (PubChem CID 174005350) has the molecular formula C76H40F4N6O12S2 and a molecular weight of 1369.31 g/mol. Its IUPAC name is tetrabenzyl 6,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-10,10,22,22-tetracarboxylate.

Molecular Properties

Compound Nametetrabenzyl 6,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-10,10,22,22-tetracarboxylate
PubChem CID174005350
Molecular FormulaC76H40F4N6O12S2
Molecular Weight1369.31 g/mol
Exact Mass1368.21
IUPAC Nametetrabenzyl 6,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-10,10,22,22-tetracarboxylate
SMILESN#CC(C#N)=C1C(=Nc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O3)c2sc(N=C3C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc2OC5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C76H40F4N6O12S2/c77-55-25-47-49(27-57(55)79)67(87)65(63(47)45(31-81)32-82)85-61-29-59-69(99-61)51-21-44-24-54-52(22-43(44)23-53(51)75(97-59,71(89)93-35-39-13-5-1-6-14-39)72(90)94-36-40-15-7-2-8-16-40)70-60(30-62(100-70)86-66-64(46(33-83)34-84)48-26-56(78)58(80)28-50(48)68(66)88)98-76(54,73(91)95-37-41-17-9-3-10-18-41)74(92)96-38-42-19-11-4-12-20-42/h1-30,43-44H,35-38H2
InChIKeyWJOAFHTZPJUHNV-UHFFFAOYSA-N
XLogP13.72
TPSA277.68 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.31
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze tetrabenzyl 6,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-10,10,22,22-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 6,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-10,10,22,22-tetracarboxylate?
The IUPAC name of tetrabenzyl 6,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-10,10,22,22-tetracarboxylate (CID 174005350) is tetrabenzyl 6,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-10,10,22,22-tetracarboxylate.
What is the SMILES notation for tetrabenzyl 6,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-10,10,22,22-tetracarboxylate?
The canonical SMILES for tetrabenzyl 6,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-10,10,22,22-tetracarboxylate is N#CC(C#N)=C1C(=Nc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O3)c2sc(N=C3C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc2OC5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of tetrabenzyl 6,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-10,10,22,22-tetracarboxylate?
The InChIKey is WJOAFHTZPJUHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H40F4N6O12S2/c77-55-25-47-49(27-57(55)79)67(87)65(63(47)45(31-81)32-82)85-61-29-59-69(99-61)51-21-44-24-54-52(22-43(44)23-53(51)75(97-59,71(89)93-35-39-13-5-1-6-14-39)72(90)94-36-40-15-7-2-8-16-40)70-60(30-62(100-70)86-66-64(46(33-83)34-84)48-26-56(78)58(80)28-50(48)68(66)88)98-76(54,73(91)95-37-41-17-9-3-10-18-41)74(92)96-38-42-19-11-4-12-20-42/h1-30,43-44H,35-38H2.
What are the key properties of tetrabenzyl 6,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-10,10,22,22-tetracarboxylate?
tetrabenzyl 6,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-10,10,22,22-tetracarboxylate has a molecular weight of 1369.31 g/mol, XLogP of 13.72, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabenzyl 6,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-10,10,22,22-tetracarboxylate is sourced from PubChem (CID 174005350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).