5-[[16-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

C36H26N6O4S4 — CID 164962932

IUPAC5-[[16-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C)C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C3(C)C)-c2sc(N=C3C(=O)N(C)C(=O)C(C#N)=C3C)cc2C5(C)C)C(=O)N(C)C1=O
InChIInChI=1S/C36H26N6O4S4/c1-13-15(12-37)31(43)41(8)33(45)23(13)39-18-10-16-25(47-18)27-20(35(16,3)4)29-30(49-27)21-28(50-29)26-17(36(21,5)6)11-19(48-26)40-24-14(2)22(38-7)32(44)42(9)34(24)46/h10-11H,1-6,8-9H3
InChIKeyPZPFBQOSGVOLML-UHFFFAOYSA-N
MW734.91 g/mol
LogP7.87
Rot. Bonds2

About 5-[[16-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

5-[[16-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 164962932) has the molecular formula C36H26N6O4S4 and a molecular weight of 734.91 g/mol. Its IUPAC name is 5-[[16-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[16-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID164962932
Molecular FormulaC36H26N6O4S4
Molecular Weight734.91 g/mol
Exact Mass734.09
IUPAC Name5-[[16-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C)C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C3(C)C)-c2sc(N=C3C(=O)N(C)C(=O)C(C#N)=C3C)cc2C5(C)C)C(=O)N(C)C1=O
InChIInChI=1S/C36H26N6O4S4/c1-13-15(12-37)31(43)41(8)33(45)23(13)39-18-10-16-25(47-18)27-20(35(16,3)4)29-30(49-27)21-28(50-29)26-17(36(21,5)6)11-19(48-26)40-24-14(2)22(38-7)32(44)42(9)34(24)46/h10-11H,1-6,8-9H3
InChIKeyPZPFBQOSGVOLML-UHFFFAOYSA-N
XLogP7.87
TPSA127.63 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.91
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[[16-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-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-[[16-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 5-[[16-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (CID 164962932) is 5-[[16-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[[16-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 5-[[16-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is [C-]#[N+]C1=C(C)C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C3(C)C)-c2sc(N=C3C(=O)N(C)C(=O)C(C#N)=C3C)cc2C5(C)C)C(=O)N(C)C1=O.
What is the InChIKey of 5-[[16-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is PZPFBQOSGVOLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N6O4S4/c1-13-15(12-37)31(43)41(8)33(45)23(13)39-18-10-16-25(47-18)27-20(35(16,3)4)29-30(49-27)21-28(50-29)26-17(36(21,5)6)11-19(48-26)40-24-14(2)22(38-7)32(44)42(9)34(24)46/h10-11H,1-6,8-9H3.
What are the key properties of 5-[[16-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
5-[[16-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 734.91 g/mol, XLogP of 7.87, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[16-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 164962932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).