5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

C34H26N6O4S3 — CID 164964397

IUPAC5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C)C(=Nc2cc3sc4c(c3s2)C(C)(C)C2=C4C(C)(C)c3cc(N=C4C(=O)N(C)C(=O)C(C#N)=C4C)sc32)C(=O)N(C)C1=O
InChIInChI=1S/C34H26N6O4S3/c1-13-15(12-35)29(41)39(8)31(43)24(13)37-18-10-16-26(46-18)20-21(33(16,3)4)28-22(34(20,5)6)27-17(45-28)11-19(47-27)38-25-14(2)23(36-7)30(42)40(9)32(25)44/h10-11H,1-6,8-9H3
InChIKeyAEKGKHSAFLSJKK-UHFFFAOYSA-N
MW678.82 g/mol
LogP6.69
Rot. Bonds2

About 5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 164964397) has the molecular formula C34H26N6O4S3 and a molecular weight of 678.82 g/mol. Its IUPAC name is 5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID164964397
Molecular FormulaC34H26N6O4S3
Molecular Weight678.82 g/mol
Exact Mass678.12
IUPAC Name5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C)C(=Nc2cc3sc4c(c3s2)C(C)(C)C2=C4C(C)(C)c3cc(N=C4C(=O)N(C)C(=O)C(C#N)=C4C)sc32)C(=O)N(C)C1=O
InChIInChI=1S/C34H26N6O4S3/c1-13-15(12-35)29(41)39(8)31(43)24(13)37-18-10-16-26(46-18)20-21(33(16,3)4)28-22(34(20,5)6)27-17(45-28)11-19(47-27)38-25-14(2)23(36-7)30(42)40(9)32(25)44/h10-11H,1-6,8-9H3
InChIKeyAEKGKHSAFLSJKK-UHFFFAOYSA-N
XLogP6.69
TPSA127.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.82
LogP ≤ 56.69
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (CID 164964397) is 5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is [C-]#[N+]C1=C(C)C(=Nc2cc3sc4c(c3s2)C(C)(C)C2=C4C(C)(C)c3cc(N=C4C(=O)N(C)C(=O)C(C#N)=C4C)sc32)C(=O)N(C)C1=O.
What is the InChIKey of 5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is AEKGKHSAFLSJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N6O4S3/c1-13-15(12-35)29(41)39(8)31(43)24(13)37-18-10-16-26(46-18)20-21(33(16,3)4)28-22(34(20,5)6)27-17(45-28)11-19(47-27)38-25-14(2)23(36-7)30(42)40(9)32(25)44/h10-11H,1-6,8-9H3.
What are the key properties of 5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 678.82 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 164964397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).