5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

C29H20N6O4S3 — CID 164950204

IUPAC5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C)C(=Nc2cc3c(s2)-c2sc4cc(N=C5C(=O)N(C)C(=O)C(C#N)=C5C)sc4c2C3(C)C)C(=O)N(C)C1=O
InChIInChI=1S/C29H20N6O4S3/c1-11-13(10-30)25(36)34(6)27(38)20(11)33-17-9-15-23(42-17)18-24(40-15)22-14(29(18,3)4)8-16(41-22)32-21-12(2)19(31-5)26(37)35(7)28(21)39/h8-9H,1-4,6-7H3
InChIKeyKMMXLICWMZJFAU-UHFFFAOYSA-N
MW612.72 g/mol
LogP5.51
Rot. Bonds2

About 5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 164950204) has the molecular formula C29H20N6O4S3 and a molecular weight of 612.72 g/mol. Its IUPAC name is 5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID164950204
Molecular FormulaC29H20N6O4S3
Molecular Weight612.72 g/mol
Exact Mass612.07
IUPAC Name5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C)C(=Nc2cc3c(s2)-c2sc4cc(N=C5C(=O)N(C)C(=O)C(C#N)=C5C)sc4c2C3(C)C)C(=O)N(C)C1=O
InChIInChI=1S/C29H20N6O4S3/c1-11-13(10-30)25(36)34(6)27(38)20(11)33-17-9-15-23(42-17)18-24(40-15)22-14(29(18,3)4)8-16(41-22)32-21-12(2)19(31-5)26(37)35(7)28(21)39/h8-9H,1-4,6-7H3
InChIKeyKMMXLICWMZJFAU-UHFFFAOYSA-N
XLogP5.51
TPSA127.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (CID 164950204) is 5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is [C-]#[N+]C1=C(C)C(=Nc2cc3c(s2)-c2sc4cc(N=C5C(=O)N(C)C(=O)C(C#N)=C5C)sc4c2C3(C)C)C(=O)N(C)C1=O.
What is the InChIKey of 5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is KMMXLICWMZJFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N6O4S3/c1-11-13(10-30)25(36)34(6)27(38)20(11)33-17-9-15-23(42-17)18-24(40-15)22-14(29(18,3)4)8-16(41-22)32-21-12(2)19(31-5)26(37)35(7)28(21)39/h8-9H,1-4,6-7H3.
What are the key properties of 5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 612.72 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 164950204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).