2-methyl-5-[4-[4-[4-(4-methylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]-N-phenylaniline;(E)-1-phenylbut-1-en-1-amine;1-phenylethanimine

C64H57N3 — CID 145327215

IUPAC2-methyl-5-[4-[4-[4-(4-methylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]-N-phenylaniline;(E)-1-phenylbut-1-en-1-amine;1-phenylethanimine
SMILESCC/C=C(/N)c1ccccc1.Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)c(Nc6ccccc6)c5)cc4)c4ccccc34)c3ccccc23)cc1.[H]/N=C(\C)c1ccccc1
InChIInChI=1S/C46H35N.C10H13N.C8H9N/c1-31-16-19-34(20-17-31)38-26-28-44(42-14-8-6-12-40(38)42)45-29-27-39(41-13-7-9-15-43(41)45)35-24-22-33(23-25-35)36-21-18-32(2)46(30-36)47-37-10-4-3-5-11-37;1-2-6-10(11)9-7-4-3-5-8-9;1-7(9)8-5-3-2-4-6-8/h3-30,47H,1-2H3;3-8H,2,11H2,1H3;2-6,9H,1H3/b;10-6+;9-7+
InChIKeyKSKZSBGAIWSLSG-LLQHJBDSSA-N
MW868.18 g/mol
LogP17.49
Rot. Bonds9

About 2-methyl-5-[4-[4-[4-(4-methylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]-N-phenylaniline;(E)-1-phenylbut-1-en-1-amine;1-phenylethanimine

2-methyl-5-[4-[4-[4-(4-methylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]-N-phenylaniline;(E)-1-phenylbut-1-en-1-amine;1-phenylethanimine (PubChem CID 145327215) has the molecular formula C64H57N3 and a molecular weight of 868.18 g/mol. Its IUPAC name is 2-methyl-5-[4-[4-[4-(4-methylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]-N-phenylaniline;(E)-1-phenylbut-1-en-1-amine;1-phenylethanimine.

Molecular Properties

Compound Name2-methyl-5-[4-[4-[4-(4-methylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]-N-phenylaniline;(E)-1-phenylbut-1-en-1-amine;1-phenylethanimine
PubChem CID145327215
Molecular FormulaC64H57N3
Molecular Weight868.18 g/mol
Exact Mass867.46
IUPAC Name2-methyl-5-[4-[4-[4-(4-methylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]-N-phenylaniline;(E)-1-phenylbut-1-en-1-amine;1-phenylethanimine
SMILESCC/C=C(/N)c1ccccc1.Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)c(Nc6ccccc6)c5)cc4)c4ccccc34)c3ccccc23)cc1.[H]/N=C(\C)c1ccccc1
InChIInChI=1S/C46H35N.C10H13N.C8H9N/c1-31-16-19-34(20-17-31)38-26-28-44(42-14-8-6-12-40(38)42)45-29-27-39(41-13-7-9-15-43(41)45)35-24-22-33(23-25-35)36-21-18-32(2)46(30-36)47-37-10-4-3-5-11-37;1-2-6-10(11)9-7-4-3-5-8-9;1-7(9)8-5-3-2-4-6-8/h3-30,47H,1-2H3;3-8H,2,11H2,1H3;2-6,9H,1H3/b;10-6+;9-7+
InChIKeyKSKZSBGAIWSLSG-LLQHJBDSSA-N
XLogP17.49
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.18
LogP ≤ 517.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-methyl-5-[4-[4-[4-(4-methylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]-N-phenylaniline;(E)-1-phenylbut-1-en-1-amine;1-phenylethanimine?
The IUPAC name of 2-methyl-5-[4-[4-[4-(4-methylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]-N-phenylaniline;(E)-1-phenylbut-1-en-1-amine;1-phenylethanimine (CID 145327215) is 2-methyl-5-[4-[4-[4-(4-methylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]-N-phenylaniline;(E)-1-phenylbut-1-en-1-amine;1-phenylethanimine.
What is the SMILES notation for 2-methyl-5-[4-[4-[4-(4-methylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]-N-phenylaniline;(E)-1-phenylbut-1-en-1-amine;1-phenylethanimine?
The canonical SMILES for 2-methyl-5-[4-[4-[4-(4-methylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]-N-phenylaniline;(E)-1-phenylbut-1-en-1-amine;1-phenylethanimine is CC/C=C(/N)c1ccccc1.Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)c(Nc6ccccc6)c5)cc4)c4ccccc34)c3ccccc23)cc1.[H]/N=C(\C)c1ccccc1.
What is the InChIKey of 2-methyl-5-[4-[4-[4-(4-methylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]-N-phenylaniline;(E)-1-phenylbut-1-en-1-amine;1-phenylethanimine?
The InChIKey is KSKZSBGAIWSLSG-LLQHJBDSSA-N. The full InChI is InChI=1S/C46H35N.C10H13N.C8H9N/c1-31-16-19-34(20-17-31)38-26-28-44(42-14-8-6-12-40(38)42)45-29-27-39(41-13-7-9-15-43(41)45)35-24-22-33(23-25-35)36-21-18-32(2)46(30-36)47-37-10-4-3-5-11-37;1-2-6-10(11)9-7-4-3-5-8-9;1-7(9)8-5-3-2-4-6-8/h3-30,47H,1-2H3;3-8H,2,11H2,1H3;2-6,9H,1H3/b;10-6+;9-7+.
What are the key properties of 2-methyl-5-[4-[4-[4-(4-methylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]-N-phenylaniline;(E)-1-phenylbut-1-en-1-amine;1-phenylethanimine?
2-methyl-5-[4-[4-[4-(4-methylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]-N-phenylaniline;(E)-1-phenylbut-1-en-1-amine;1-phenylethanimine has a molecular weight of 868.18 g/mol, XLogP of 17.49, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[4-[4-(4-methylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]-N-phenylaniline;(E)-1-phenylbut-1-en-1-amine;1-phenylethanimine is sourced from PubChem (CID 145327215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).