2-N-[2-[4-[(E)-5-but-1-en-2-ylsulfanyl-3-methylidenehept-4-enyl]-1-ethenyl-3,4-dihydroisoquinolin-3-yl]prop-2-enyl]-2-N-methyl-1-N-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzene-1,2-diamine

C51H61N3S — CID 166972688

IUPAC2-N-[2-[4-[(E)-5-but-1-en-2-ylsulfanyl-3-methylidenehept-4-enyl]-1-ethenyl-3,4-dihydroisoquinolin-3-yl]prop-2-enyl]-2-N-methyl-1-N-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzene-1,2-diamine
SMILESC=CC1=NC(C(=C)CN(C)c2ccccc2Nc2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)C(CCC(=C)/C=C(\CC)SC(=C)CC)c2ccccc21
InChIInChI=1S/C51H61N3S/c1-12-38(10)55-41(13-2)30-36(8)28-29-44-42-24-18-19-25-43(42)47(14-3)52-50(44)37(9)33-54(11)49-27-21-20-26-48(49)53-51-45(34(4)5)31-40(32-46(51)35(6)7)39-22-16-15-17-23-39/h14-27,30-32,34-35,44,50,53H,3,8-10,12-13,28-29,33H2,1-2,4-7,11H3/b41-30+
InChIKeyFJEYISZRCWVVAT-AETRBLLXSA-N
MW748.14 g/mol
LogP14.76
Rot. Bonds18

About 2-N-[2-[4-[(E)-5-but-1-en-2-ylsulfanyl-3-methylidenehept-4-enyl]-1-ethenyl-3,4-dihydroisoquinolin-3-yl]prop-2-enyl]-2-N-methyl-1-N-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzene-1,2-diamine

2-N-[2-[4-[(E)-5-but-1-en-2-ylsulfanyl-3-methylidenehept-4-enyl]-1-ethenyl-3,4-dihydroisoquinolin-3-yl]prop-2-enyl]-2-N-methyl-1-N-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzene-1,2-diamine (PubChem CID 166972688) has the molecular formula C51H61N3S and a molecular weight of 748.14 g/mol. Its IUPAC name is 2-N-[2-[4-[(E)-5-but-1-en-2-ylsulfanyl-3-methylidenehept-4-enyl]-1-ethenyl-3,4-dihydroisoquinolin-3-yl]prop-2-enyl]-2-N-methyl-1-N-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-[4-[(E)-5-but-1-en-2-ylsulfanyl-3-methylidenehept-4-enyl]-1-ethenyl-3,4-dihydroisoquinolin-3-yl]prop-2-enyl]-2-N-methyl-1-N-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzene-1,2-diamine
PubChem CID166972688
Molecular FormulaC51H61N3S
Molecular Weight748.14 g/mol
Exact Mass747.46
IUPAC Name2-N-[2-[4-[(E)-5-but-1-en-2-ylsulfanyl-3-methylidenehept-4-enyl]-1-ethenyl-3,4-dihydroisoquinolin-3-yl]prop-2-enyl]-2-N-methyl-1-N-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzene-1,2-diamine
SMILESC=CC1=NC(C(=C)CN(C)c2ccccc2Nc2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)C(CCC(=C)/C=C(\CC)SC(=C)CC)c2ccccc21
InChIInChI=1S/C51H61N3S/c1-12-38(10)55-41(13-2)30-36(8)28-29-44-42-24-18-19-25-43(42)47(14-3)52-50(44)37(9)33-54(11)49-27-21-20-26-48(49)53-51-45(34(4)5)31-40(32-46(51)35(6)7)39-22-16-15-17-23-39/h14-27,30-32,34-35,44,50,53H,3,8-10,12-13,28-29,33H2,1-2,4-7,11H3/b41-30+
InChIKeyFJEYISZRCWVVAT-AETRBLLXSA-N
XLogP14.76
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.14
LogP ≤ 514.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[4-[(E)-5-but-1-en-2-ylsulfanyl-3-methylidenehept-4-enyl]-1-ethenyl-3,4-dihydroisoquinolin-3-yl]prop-2-enyl]-2-N-methyl-1-N-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[2-[4-[(E)-5-but-1-en-2-ylsulfanyl-3-methylidenehept-4-enyl]-1-ethenyl-3,4-dihydroisoquinolin-3-yl]prop-2-enyl]-2-N-methyl-1-N-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzene-1,2-diamine (CID 166972688) is 2-N-[2-[4-[(E)-5-but-1-en-2-ylsulfanyl-3-methylidenehept-4-enyl]-1-ethenyl-3,4-dihydroisoquinolin-3-yl]prop-2-enyl]-2-N-methyl-1-N-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[2-[4-[(E)-5-but-1-en-2-ylsulfanyl-3-methylidenehept-4-enyl]-1-ethenyl-3,4-dihydroisoquinolin-3-yl]prop-2-enyl]-2-N-methyl-1-N-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[2-[4-[(E)-5-but-1-en-2-ylsulfanyl-3-methylidenehept-4-enyl]-1-ethenyl-3,4-dihydroisoquinolin-3-yl]prop-2-enyl]-2-N-methyl-1-N-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzene-1,2-diamine is C=CC1=NC(C(=C)CN(C)c2ccccc2Nc2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)C(CCC(=C)/C=C(\CC)SC(=C)CC)c2ccccc21.
What is the InChIKey of 2-N-[2-[4-[(E)-5-but-1-en-2-ylsulfanyl-3-methylidenehept-4-enyl]-1-ethenyl-3,4-dihydroisoquinolin-3-yl]prop-2-enyl]-2-N-methyl-1-N-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzene-1,2-diamine?
The InChIKey is FJEYISZRCWVVAT-AETRBLLXSA-N. The full InChI is InChI=1S/C51H61N3S/c1-12-38(10)55-41(13-2)30-36(8)28-29-44-42-24-18-19-25-43(42)47(14-3)52-50(44)37(9)33-54(11)49-27-21-20-26-48(49)53-51-45(34(4)5)31-40(32-46(51)35(6)7)39-22-16-15-17-23-39/h14-27,30-32,34-35,44,50,53H,3,8-10,12-13,28-29,33H2,1-2,4-7,11H3/b41-30+.
What are the key properties of 2-N-[2-[4-[(E)-5-but-1-en-2-ylsulfanyl-3-methylidenehept-4-enyl]-1-ethenyl-3,4-dihydroisoquinolin-3-yl]prop-2-enyl]-2-N-methyl-1-N-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzene-1,2-diamine?
2-N-[2-[4-[(E)-5-but-1-en-2-ylsulfanyl-3-methylidenehept-4-enyl]-1-ethenyl-3,4-dihydroisoquinolin-3-yl]prop-2-enyl]-2-N-methyl-1-N-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzene-1,2-diamine has a molecular weight of 748.14 g/mol, XLogP of 14.76, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[4-[(E)-5-but-1-en-2-ylsulfanyl-3-methylidenehept-4-enyl]-1-ethenyl-3,4-dihydroisoquinolin-3-yl]prop-2-enyl]-2-N-methyl-1-N-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 166972688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).