2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile

C37H30N4OS — CID 138500446

IUPAC2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(/C=C/c2cc3c(s2)-c2cnc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc2C3(C)C)O1
InChIInChI=1S/C37H30N4OS/c1-23-6-10-28(11-7-23)41(29-12-8-24(2)9-13-29)35-19-33-32(22-40-35)36-34(37(33,4)5)18-31(43-36)15-14-30-17-26(16-25(3)42-30)27(20-38)21-39/h6-19,22H,1-5H3/b15-14+
InChIKeyMVVMOQVAQWUJQW-CCEZHUSRSA-N
MW578.74 g/mol
LogP9.71
Rot. Bonds5

About 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile (PubChem CID 138500446) has the molecular formula C37H30N4OS and a molecular weight of 578.74 g/mol. Its IUPAC name is 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
PubChem CID138500446
Molecular FormulaC37H30N4OS
Molecular Weight578.74 g/mol
Exact Mass578.21
IUPAC Name2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(/C=C/c2cc3c(s2)-c2cnc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc2C3(C)C)O1
InChIInChI=1S/C37H30N4OS/c1-23-6-10-28(11-7-23)41(29-12-8-24(2)9-13-29)35-19-33-32(22-40-35)36-34(37(33,4)5)18-31(43-36)15-14-30-17-26(16-25(3)42-30)27(20-38)21-39/h6-19,22H,1-5H3/b15-14+
InChIKeyMVVMOQVAQWUJQW-CCEZHUSRSA-N
XLogP9.71
TPSA72.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile (CID 138500446) is 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(/C=C/c2cc3c(s2)-c2cnc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc2C3(C)C)O1.
What is the InChIKey of 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The InChIKey is MVVMOQVAQWUJQW-CCEZHUSRSA-N. The full InChI is InChI=1S/C37H30N4OS/c1-23-6-10-28(11-7-23)41(29-12-8-24(2)9-13-29)35-19-33-32(22-40-35)36-34(37(33,4)5)18-31(43-36)15-14-30-17-26(16-25(3)42-30)27(20-38)21-39/h6-19,22H,1-5H3/b15-14+.
What are the key properties of 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile has a molecular weight of 578.74 g/mol, XLogP of 9.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 138500446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).