(E)-3-[7,7-dibutyl-10-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile

C47H49N3O2S3 — CID 144684338

IUPAC(E)-3-[7,7-dibutyl-10-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile
SMILESCCCCS1(CCCC)c2cc(/C=C(\C)C#N)sc2-c2sc(-c3ccc(/C=C/c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)n3C)cc21
InChIInChI=1S/C47H49N3O2S3/c1-7-9-27-55(28-10-8-2)44-30-41(29-33(3)32-48)53-46(44)47-45(55)31-43(54-47)42-26-21-35(49(42)4)14-11-34-12-15-36(16-13-34)50(37-17-22-39(51-5)23-18-37)38-19-24-40(52-6)25-20-38/h11-26,29-31H,7-10,27-28H2,1-6H3/b14-11+,33-29+
InChIKeyMCWZAEGGYMLCMI-IQUKBKHHSA-N
MW784.13 g/mol
LogP14.20
Rot. Bonds15

About (E)-3-[7,7-dibutyl-10-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile

(E)-3-[7,7-dibutyl-10-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile (PubChem CID 144684338) has the molecular formula C47H49N3O2S3 and a molecular weight of 784.13 g/mol. Its IUPAC name is (E)-3-[7,7-dibutyl-10-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[7,7-dibutyl-10-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile
PubChem CID144684338
Molecular FormulaC47H49N3O2S3
Molecular Weight784.13 g/mol
Exact Mass783.30
IUPAC Name(E)-3-[7,7-dibutyl-10-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile
SMILESCCCCS1(CCCC)c2cc(/C=C(\C)C#N)sc2-c2sc(-c3ccc(/C=C/c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)n3C)cc21
InChIInChI=1S/C47H49N3O2S3/c1-7-9-27-55(28-10-8-2)44-30-41(29-33(3)32-48)53-46(44)47-45(55)31-43(54-47)42-26-21-35(49(42)4)14-11-34-12-15-36(16-13-34)50(37-17-22-39(51-5)23-18-37)38-19-24-40(52-6)25-20-38/h11-26,29-31H,7-10,27-28H2,1-6H3/b14-11+,33-29+
InChIKeyMCWZAEGGYMLCMI-IQUKBKHHSA-N
XLogP14.20
TPSA50.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.13
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[7,7-dibutyl-10-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[7,7-dibutyl-10-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile?
The IUPAC name of (E)-3-[7,7-dibutyl-10-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile (CID 144684338) is (E)-3-[7,7-dibutyl-10-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[7,7-dibutyl-10-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile?
The canonical SMILES for (E)-3-[7,7-dibutyl-10-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile is CCCCS1(CCCC)c2cc(/C=C(\C)C#N)sc2-c2sc(-c3ccc(/C=C/c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)n3C)cc21.
What is the InChIKey of (E)-3-[7,7-dibutyl-10-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile?
The InChIKey is MCWZAEGGYMLCMI-IQUKBKHHSA-N. The full InChI is InChI=1S/C47H49N3O2S3/c1-7-9-27-55(28-10-8-2)44-30-41(29-33(3)32-48)53-46(44)47-45(55)31-43(54-47)42-26-21-35(49(42)4)14-11-34-12-15-36(16-13-34)50(37-17-22-39(51-5)23-18-37)38-19-24-40(52-6)25-20-38/h11-26,29-31H,7-10,27-28H2,1-6H3/b14-11+,33-29+.
What are the key properties of (E)-3-[7,7-dibutyl-10-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile?
(E)-3-[7,7-dibutyl-10-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile has a molecular weight of 784.13 g/mol, XLogP of 14.20, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[7,7-dibutyl-10-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 144684338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).