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

C34H26N6O4S3 — CID 165041551

IUPAC5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,13,13-tetramethyl-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C)/C(=N/C2=Cc3sc4c(sc5c6c(sc54)C=C(/N=C4\C(=O)N(C)C(=O)C(C#N)=C4C)C6(C)C)c3C2(C)C)C(=O)N(C)C1=O
InChIInChI=1S/C34H26N6O4S3/c1-13-15(12-35)29(41)39(8)31(43)23(13)37-18-10-16-20(33(18,3)4)25-27(45-16)28-26(47-25)21-17(46-28)11-19(34(21,5)6)38-24-14(2)22(36-7)30(42)40(9)32(24)44/h10-11H,1-6,8-9H3/b37-23-,38-24-
InChIKeyATVYLXLZCVRGPR-PXDBBHOGSA-N
MW678.82 g/mol
LogP6.35
Rot. Bonds2

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

5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,13,13-tetramethyl-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 165041551) has the molecular formula C34H26N6O4S3 and a molecular weight of 678.82 g/mol. Its IUPAC name is 5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,13,13-tetramethyl-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,13,13-tetramethyl-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID165041551
Molecular FormulaC34H26N6O4S3
Molecular Weight678.82 g/mol
Exact Mass678.12
IUPAC Name5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,13,13-tetramethyl-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C)/C(=N/C2=Cc3sc4c(sc5c6c(sc54)C=C(/N=C4\C(=O)N(C)C(=O)C(C#N)=C4C)C6(C)C)c3C2(C)C)C(=O)N(C)C1=O
InChIInChI=1S/C34H26N6O4S3/c1-13-15(12-35)29(41)39(8)31(43)23(13)37-18-10-16-20(33(18,3)4)25-27(45-16)28-26(47-25)21-17(46-28)11-19(34(21,5)6)38-24-14(2)22(36-7)30(42)40(9)32(24)44/h10-11H,1-6,8-9H3/b37-23-,38-24-
InChIKeyATVYLXLZCVRGPR-PXDBBHOGSA-N
XLogP6.35
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 ≤ 56.35
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-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,13,13-tetramethyl-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-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-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,13,13-tetramethyl-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,13,13-tetramethyl-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (CID 165041551) is 5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,13,13-tetramethyl-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,13,13-tetramethyl-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,13,13-tetramethyl-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is [C-]#[N+]C1=C(C)/C(=N/C2=Cc3sc4c(sc5c6c(sc54)C=C(/N=C4\C(=O)N(C)C(=O)C(C#N)=C4C)C6(C)C)c3C2(C)C)C(=O)N(C)C1=O.
What is the InChIKey of 5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,13,13-tetramethyl-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is ATVYLXLZCVRGPR-PXDBBHOGSA-N. The full InChI is InChI=1S/C34H26N6O4S3/c1-13-15(12-35)29(41)39(8)31(43)23(13)37-18-10-16-20(33(18,3)4)25-27(45-16)28-26(47-25)21-17(46-28)11-19(34(21,5)6)38-24-14(2)22(36-7)30(42)40(9)32(24)44/h10-11H,1-6,8-9H3/b37-23-,38-24-.
What are the key properties of 5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,13,13-tetramethyl-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,13,13-tetramethyl-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 678.82 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,13,13-tetramethyl-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 165041551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).