N-[4-[3-ethanimidoyl-5-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-2-methyl-N-phenylaniline;methanimine;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1,4-xylene

C57H61N3 — CID 142961473

IUPACN-[4-[3-ethanimidoyl-5-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-2-methyl-N-phenylaniline;methanimine;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1,4-xylene
SMILESCC1=C(c2ccccc2C)CCC=C1.Cc1ccc(C)cc1.[H]/N=C(\C)c1cc(C2=CC=C(C)CC2)cc(-c2ccc(N(c3ccccc3)c3ccccc3C)cc2)c1.[H]N=C
InChIInChI=1S/C34H32N2.C14H16.C8H10.CH3N/c1-24-13-15-27(16-14-24)30-21-29(26(3)35)22-31(23-30)28-17-19-33(20-18-28)36(32-10-5-4-6-11-32)34-12-8-7-9-25(34)2;1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2;1-7-3-5-8(2)6-4-7;1-2/h4-13,15,17-23,35H,14,16H2,1-3H3;3-5,7-9H,6,10H2,1-2H3;3-6H,1-2H3;2H,1H2/b35-26+;;;
InChIKeyXWZYMCXKUGJEJT-CZZNMSOFSA-N
MW788.14 g/mol
LogP16.33
Rot. Bonds7

About N-[4-[3-ethanimidoyl-5-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-2-methyl-N-phenylaniline;methanimine;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1,4-xylene

N-[4-[3-ethanimidoyl-5-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-2-methyl-N-phenylaniline;methanimine;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1,4-xylene (PubChem CID 142961473) has the molecular formula C57H61N3 and a molecular weight of 788.14 g/mol. Its IUPAC name is N-[4-[3-ethanimidoyl-5-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-2-methyl-N-phenylaniline;methanimine;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1,4-xylene.

Molecular Properties

Compound NameN-[4-[3-ethanimidoyl-5-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-2-methyl-N-phenylaniline;methanimine;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1,4-xylene
PubChem CID142961473
Molecular FormulaC57H61N3
Molecular Weight788.14 g/mol
Exact Mass787.49
IUPAC NameN-[4-[3-ethanimidoyl-5-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-2-methyl-N-phenylaniline;methanimine;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1,4-xylene
SMILESCC1=C(c2ccccc2C)CCC=C1.Cc1ccc(C)cc1.[H]/N=C(\C)c1cc(C2=CC=C(C)CC2)cc(-c2ccc(N(c3ccccc3)c3ccccc3C)cc2)c1.[H]N=C
InChIInChI=1S/C34H32N2.C14H16.C8H10.CH3N/c1-24-13-15-27(16-14-24)30-21-29(26(3)35)22-31(23-30)28-17-19-33(20-18-28)36(32-10-5-4-6-11-32)34-12-8-7-9-25(34)2;1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2;1-7-3-5-8(2)6-4-7;1-2/h4-13,15,17-23,35H,14,16H2,1-3H3;3-5,7-9H,6,10H2,1-2H3;3-6H,1-2H3;2H,1H2/b35-26+;;;
InChIKeyXWZYMCXKUGJEJT-CZZNMSOFSA-N
XLogP16.33
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.14
LogP ≤ 516.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[3-ethanimidoyl-5-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-2-methyl-N-phenylaniline;methanimine;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1,4-xylene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-ethanimidoyl-5-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-2-methyl-N-phenylaniline;methanimine;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1,4-xylene?
The IUPAC name of N-[4-[3-ethanimidoyl-5-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-2-methyl-N-phenylaniline;methanimine;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1,4-xylene (CID 142961473) is N-[4-[3-ethanimidoyl-5-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-2-methyl-N-phenylaniline;methanimine;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1,4-xylene.
What is the SMILES notation for N-[4-[3-ethanimidoyl-5-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-2-methyl-N-phenylaniline;methanimine;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1,4-xylene?
The canonical SMILES for N-[4-[3-ethanimidoyl-5-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-2-methyl-N-phenylaniline;methanimine;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1,4-xylene is CC1=C(c2ccccc2C)CCC=C1.Cc1ccc(C)cc1.[H]/N=C(\C)c1cc(C2=CC=C(C)CC2)cc(-c2ccc(N(c3ccccc3)c3ccccc3C)cc2)c1.[H]N=C.
What is the InChIKey of N-[4-[3-ethanimidoyl-5-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-2-methyl-N-phenylaniline;methanimine;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1,4-xylene?
The InChIKey is XWZYMCXKUGJEJT-CZZNMSOFSA-N. The full InChI is InChI=1S/C34H32N2.C14H16.C8H10.CH3N/c1-24-13-15-27(16-14-24)30-21-29(26(3)35)22-31(23-30)28-17-19-33(20-18-28)36(32-10-5-4-6-11-32)34-12-8-7-9-25(34)2;1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2;1-7-3-5-8(2)6-4-7;1-2/h4-13,15,17-23,35H,14,16H2,1-3H3;3-5,7-9H,6,10H2,1-2H3;3-6H,1-2H3;2H,1H2/b35-26+;;;.
What are the key properties of N-[4-[3-ethanimidoyl-5-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-2-methyl-N-phenylaniline;methanimine;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1,4-xylene?
N-[4-[3-ethanimidoyl-5-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-2-methyl-N-phenylaniline;methanimine;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1,4-xylene has a molecular weight of 788.14 g/mol, XLogP of 16.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-ethanimidoyl-5-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-2-methyl-N-phenylaniline;methanimine;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1,4-xylene is sourced from PubChem (CID 142961473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).