1-[(E)-1-[4-[2-ethenyl-6-[(6Z,8Z)-5-methylidene-10H-benzo[8]annulen-4-yl]phenyl]-3-methylphenyl]ethylideneamino]-N-methyl-1-phenyl-1-[3-(4-phenylphenyl)phenyl]methanamine

C56H48N2 — CID 142614947

IUPAC1-[(E)-1-[4-[2-ethenyl-6-[(6Z,8Z)-5-methylidene-10H-benzo[8]annulen-4-yl]phenyl]-3-methylphenyl]ethylideneamino]-N-methyl-1-phenyl-1-[3-(4-phenylphenyl)phenyl]methanamine
SMILESC=Cc1cccc(-c2cccc3c2C(=C)/C=C\C=C/C3)c1-c1ccc(/C(C)=N/C(NC)(c2ccccc2)c2cccc(-c3ccc(-c4ccccc4)cc3)c2)cc1C
InChIInChI=1S/C56H48N2/c1-6-42-23-17-30-53(52-29-18-24-46-22-13-7-10-19-39(2)54(46)52)55(42)51-36-35-47(37-40(51)3)41(4)58-56(57-5,49-26-14-9-15-27-49)50-28-16-25-48(38-50)45-33-31-44(32-34-45)43-20-11-8-12-21-43/h6-21,23-38,57H,1-2,22H2,3-5H3/b13-7-,19-10-,58-41+
InChIKeyGPYKDOXGEYMZBK-LQIMJMNOSA-N
MW749.01 g/mol
LogP13.92
Rot. Bonds10

About 1-[(E)-1-[4-[2-ethenyl-6-[(6Z,8Z)-5-methylidene-10H-benzo[8]annulen-4-yl]phenyl]-3-methylphenyl]ethylideneamino]-N-methyl-1-phenyl-1-[3-(4-phenylphenyl)phenyl]methanamine

1-[(E)-1-[4-[2-ethenyl-6-[(6Z,8Z)-5-methylidene-10H-benzo[8]annulen-4-yl]phenyl]-3-methylphenyl]ethylideneamino]-N-methyl-1-phenyl-1-[3-(4-phenylphenyl)phenyl]methanamine (PubChem CID 142614947) has the molecular formula C56H48N2 and a molecular weight of 749.01 g/mol. Its IUPAC name is 1-[(E)-1-[4-[2-ethenyl-6-[(6Z,8Z)-5-methylidene-10H-benzo[8]annulen-4-yl]phenyl]-3-methylphenyl]ethylideneamino]-N-methyl-1-phenyl-1-[3-(4-phenylphenyl)phenyl]methanamine.

Molecular Properties

Compound Name1-[(E)-1-[4-[2-ethenyl-6-[(6Z,8Z)-5-methylidene-10H-benzo[8]annulen-4-yl]phenyl]-3-methylphenyl]ethylideneamino]-N-methyl-1-phenyl-1-[3-(4-phenylphenyl)phenyl]methanamine
PubChem CID142614947
Molecular FormulaC56H48N2
Molecular Weight749.01 g/mol
Exact Mass748.38
IUPAC Name1-[(E)-1-[4-[2-ethenyl-6-[(6Z,8Z)-5-methylidene-10H-benzo[8]annulen-4-yl]phenyl]-3-methylphenyl]ethylideneamino]-N-methyl-1-phenyl-1-[3-(4-phenylphenyl)phenyl]methanamine
SMILESC=Cc1cccc(-c2cccc3c2C(=C)/C=C\C=C/C3)c1-c1ccc(/C(C)=N/C(NC)(c2ccccc2)c2cccc(-c3ccc(-c4ccccc4)cc3)c2)cc1C
InChIInChI=1S/C56H48N2/c1-6-42-23-17-30-53(52-29-18-24-46-22-13-7-10-19-39(2)54(46)52)55(42)51-36-35-47(37-40(51)3)41(4)58-56(57-5,49-26-14-9-15-27-49)50-28-16-25-48(38-50)45-33-31-44(32-34-45)43-20-11-8-12-21-43/h6-21,23-38,57H,1-2,22H2,3-5H3/b13-7-,19-10-,58-41+
InChIKeyGPYKDOXGEYMZBK-LQIMJMNOSA-N
XLogP13.92
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.01
LogP ≤ 513.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[4-[2-ethenyl-6-[(6Z,8Z)-5-methylidene-10H-benzo[8]annulen-4-yl]phenyl]-3-methylphenyl]ethylideneamino]-N-methyl-1-phenyl-1-[3-(4-phenylphenyl)phenyl]methanamine?
The IUPAC name of 1-[(E)-1-[4-[2-ethenyl-6-[(6Z,8Z)-5-methylidene-10H-benzo[8]annulen-4-yl]phenyl]-3-methylphenyl]ethylideneamino]-N-methyl-1-phenyl-1-[3-(4-phenylphenyl)phenyl]methanamine (CID 142614947) is 1-[(E)-1-[4-[2-ethenyl-6-[(6Z,8Z)-5-methylidene-10H-benzo[8]annulen-4-yl]phenyl]-3-methylphenyl]ethylideneamino]-N-methyl-1-phenyl-1-[3-(4-phenylphenyl)phenyl]methanamine.
What is the SMILES notation for 1-[(E)-1-[4-[2-ethenyl-6-[(6Z,8Z)-5-methylidene-10H-benzo[8]annulen-4-yl]phenyl]-3-methylphenyl]ethylideneamino]-N-methyl-1-phenyl-1-[3-(4-phenylphenyl)phenyl]methanamine?
The canonical SMILES for 1-[(E)-1-[4-[2-ethenyl-6-[(6Z,8Z)-5-methylidene-10H-benzo[8]annulen-4-yl]phenyl]-3-methylphenyl]ethylideneamino]-N-methyl-1-phenyl-1-[3-(4-phenylphenyl)phenyl]methanamine is C=Cc1cccc(-c2cccc3c2C(=C)/C=C\C=C/C3)c1-c1ccc(/C(C)=N/C(NC)(c2ccccc2)c2cccc(-c3ccc(-c4ccccc4)cc3)c2)cc1C.
What is the InChIKey of 1-[(E)-1-[4-[2-ethenyl-6-[(6Z,8Z)-5-methylidene-10H-benzo[8]annulen-4-yl]phenyl]-3-methylphenyl]ethylideneamino]-N-methyl-1-phenyl-1-[3-(4-phenylphenyl)phenyl]methanamine?
The InChIKey is GPYKDOXGEYMZBK-LQIMJMNOSA-N. The full InChI is InChI=1S/C56H48N2/c1-6-42-23-17-30-53(52-29-18-24-46-22-13-7-10-19-39(2)54(46)52)55(42)51-36-35-47(37-40(51)3)41(4)58-56(57-5,49-26-14-9-15-27-49)50-28-16-25-48(38-50)45-33-31-44(32-34-45)43-20-11-8-12-21-43/h6-21,23-38,57H,1-2,22H2,3-5H3/b13-7-,19-10-,58-41+.
What are the key properties of 1-[(E)-1-[4-[2-ethenyl-6-[(6Z,8Z)-5-methylidene-10H-benzo[8]annulen-4-yl]phenyl]-3-methylphenyl]ethylideneamino]-N-methyl-1-phenyl-1-[3-(4-phenylphenyl)phenyl]methanamine?
1-[(E)-1-[4-[2-ethenyl-6-[(6Z,8Z)-5-methylidene-10H-benzo[8]annulen-4-yl]phenyl]-3-methylphenyl]ethylideneamino]-N-methyl-1-phenyl-1-[3-(4-phenylphenyl)phenyl]methanamine has a molecular weight of 749.01 g/mol, XLogP of 13.92, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[4-[2-ethenyl-6-[(6Z,8Z)-5-methylidene-10H-benzo[8]annulen-4-yl]phenyl]-3-methylphenyl]ethylideneamino]-N-methyl-1-phenyl-1-[3-(4-phenylphenyl)phenyl]methanamine is sourced from PubChem (CID 142614947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).