5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[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

C32H26N6O4S2 — CID 164973062

IUPAC5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[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)C2=C(c4sc(N=C5C(=O)N(C)C(=O)C(C#N)=C5C)cc4C2(C)C)C3(C)C)C(=O)N(C)C1=O
InChIInChI=1S/C32H26N6O4S2/c1-13-15(12-33)27(39)37(8)29(41)23(13)35-18-10-16-25(43-18)20-21(31(16,3)4)26-17(32(20,5)6)11-19(44-26)36-24-14(2)22(34-7)28(40)38(9)30(24)42/h10-11H,1-6,8-9H3
InChIKeyPGPYUPPLEYXVTH-UHFFFAOYSA-N
MW622.73 g/mol
LogP5.48
Rot. Bonds2

About 5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[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]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[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 164973062) has the molecular formula C32H26N6O4S2 and a molecular weight of 622.73 g/mol. Its IUPAC name is 5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[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]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[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 CID164973062
Molecular FormulaC32H26N6O4S2
Molecular Weight622.73 g/mol
Exact Mass622.15
IUPAC Name5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[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)C2=C(c4sc(N=C5C(=O)N(C)C(=O)C(C#N)=C5C)cc4C2(C)C)C3(C)C)C(=O)N(C)C1=O
InChIInChI=1S/C32H26N6O4S2/c1-13-15(12-33)27(39)37(8)29(41)23(13)35-18-10-16-25(43-18)20-21(31(16,3)4)26-17(32(20,5)6)11-19(44-26)36-24-14(2)22(34-7)28(40)38(9)30(24)42/h10-11H,1-6,8-9H3
InChIKeyPGPYUPPLEYXVTH-UHFFFAOYSA-N
XLogP5.48
TPSA127.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[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]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[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 164973062) is 5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[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]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[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]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[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)C2=C(c4sc(N=C5C(=O)N(C)C(=O)C(C#N)=C5C)cc4C2(C)C)C3(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]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[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 PGPYUPPLEYXVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6O4S2/c1-13-15(12-33)27(39)37(8)29(41)23(13)35-18-10-16-25(43-18)20-21(31(16,3)4)26-17(32(20,5)6)11-19(44-26)36-24-14(2)22(34-7)28(40)38(9)30(24)42/h10-11H,1-6,8-9H3.
What are the key properties of 5-[[11-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[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]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[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 622.73 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 9 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]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[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 164973062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).