aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine

C54H44N2O2 — CID 144704007

IUPACaniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine
SMILESCOc1ccc(C2(c3ccc(OC)c(C(=C=Nc4ccccc4)c4ccccc4)c3)c3ccccc3-c3ccccc32)cc1Cc1ccccc1.Nc1ccccc1
InChIInChI=1S/C48H37NO2.C6H7N/c1-50-46-28-26-37(31-36(46)30-34-16-6-3-7-17-34)48(44-24-14-12-22-40(44)41-23-13-15-25-45(41)48)38-27-29-47(51-2)42(32-38)43(35-18-8-4-9-19-35)33-49-39-20-10-5-11-21-39;7-6-4-2-1-3-5-6/h3-29,31-32H,30H2,1-2H3;1-5H,7H2
InChIKeyKSDIKCJNWLZZPZ-UHFFFAOYSA-N
MW752.96 g/mol
LogP12.36
Rot. Bonds9

About aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine

aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine (PubChem CID 144704007) has the molecular formula C54H44N2O2 and a molecular weight of 752.96 g/mol. Its IUPAC name is aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine.

Molecular Properties

Compound Nameaniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine
PubChem CID144704007
Molecular FormulaC54H44N2O2
Molecular Weight752.96 g/mol
Exact Mass752.34
IUPAC Nameaniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine
SMILESCOc1ccc(C2(c3ccc(OC)c(C(=C=Nc4ccccc4)c4ccccc4)c3)c3ccccc3-c3ccccc32)cc1Cc1ccccc1.Nc1ccccc1
InChIInChI=1S/C48H37NO2.C6H7N/c1-50-46-28-26-37(31-36(46)30-34-16-6-3-7-17-34)48(44-24-14-12-22-40(44)41-23-13-15-25-45(41)48)38-27-29-47(51-2)42(32-38)43(35-18-8-4-9-19-35)33-49-39-20-10-5-11-21-39;7-6-4-2-1-3-5-6/h3-29,31-32H,30H2,1-2H3;1-5H,7H2
InChIKeyKSDIKCJNWLZZPZ-UHFFFAOYSA-N
XLogP12.36
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 512.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine?
The IUPAC name of aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine (CID 144704007) is aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine.
What is the SMILES notation for aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine?
The canonical SMILES for aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine is COc1ccc(C2(c3ccc(OC)c(C(=C=Nc4ccccc4)c4ccccc4)c3)c3ccccc3-c3ccccc32)cc1Cc1ccccc1.Nc1ccccc1.
What is the InChIKey of aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine?
The InChIKey is KSDIKCJNWLZZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37NO2.C6H7N/c1-50-46-28-26-37(31-36(46)30-34-16-6-3-7-17-34)48(44-24-14-12-22-40(44)41-23-13-15-25-45(41)48)38-27-29-47(51-2)42(32-38)43(35-18-8-4-9-19-35)33-49-39-20-10-5-11-21-39;7-6-4-2-1-3-5-6/h3-29,31-32H,30H2,1-2H3;1-5H,7H2.
What are the key properties of aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine?
aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine has a molecular weight of 752.96 g/mol, XLogP of 12.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine is sourced from PubChem (CID 144704007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).