4-phenyl-3-[tris(5-amino-2-phenylphenyl)methyl]aniline

C49H40N4 — CID 167435359

IUPAC4-phenyl-3-[tris(5-amino-2-phenylphenyl)methyl]aniline
SMILESNc1ccc(-c2ccccc2)c(C(c2cc(N)ccc2-c2ccccc2)(c2cc(N)ccc2-c2ccccc2)c2cc(N)ccc2-c2ccccc2)c1
InChIInChI=1S/C49H40N4/c50-37-21-25-41(33-13-5-1-6-14-33)45(29-37)49(46-30-38(51)22-26-42(46)34-15-7-2-8-16-34,47-31-39(52)23-27-43(47)35-17-9-3-10-18-35)48-32-40(53)24-28-44(48)36-19-11-4-12-20-36/h1-32H,50-53H2
InChIKeySMCXJQZKQYVZCC-UHFFFAOYSA-N
MW684.89 g/mol
LogP11.07
Rot. Bonds8

About 4-phenyl-3-[tris(5-amino-2-phenylphenyl)methyl]aniline

4-phenyl-3-[tris(5-amino-2-phenylphenyl)methyl]aniline (PubChem CID 167435359) has the molecular formula C49H40N4 and a molecular weight of 684.89 g/mol. Its IUPAC name is 4-phenyl-3-[tris(5-amino-2-phenylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-phenyl-3-[tris(5-amino-2-phenylphenyl)methyl]aniline
PubChem CID167435359
Molecular FormulaC49H40N4
Molecular Weight684.89 g/mol
Exact Mass684.33
IUPAC Name4-phenyl-3-[tris(5-amino-2-phenylphenyl)methyl]aniline
SMILESNc1ccc(-c2ccccc2)c(C(c2cc(N)ccc2-c2ccccc2)(c2cc(N)ccc2-c2ccccc2)c2cc(N)ccc2-c2ccccc2)c1
InChIInChI=1S/C49H40N4/c50-37-21-25-41(33-13-5-1-6-14-33)45(29-37)49(46-30-38(51)22-26-42(46)34-15-7-2-8-16-34,47-31-39(52)23-27-43(47)35-17-9-3-10-18-35)48-32-40(53)24-28-44(48)36-19-11-4-12-20-36/h1-32H,50-53H2
InChIKeySMCXJQZKQYVZCC-UHFFFAOYSA-N
XLogP11.07
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.89
LogP ≤ 511.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[tris(5-amino-2-phenylphenyl)methyl]aniline?
The IUPAC name of 4-phenyl-3-[tris(5-amino-2-phenylphenyl)methyl]aniline (CID 167435359) is 4-phenyl-3-[tris(5-amino-2-phenylphenyl)methyl]aniline.
What is the SMILES notation for 4-phenyl-3-[tris(5-amino-2-phenylphenyl)methyl]aniline?
The canonical SMILES for 4-phenyl-3-[tris(5-amino-2-phenylphenyl)methyl]aniline is Nc1ccc(-c2ccccc2)c(C(c2cc(N)ccc2-c2ccccc2)(c2cc(N)ccc2-c2ccccc2)c2cc(N)ccc2-c2ccccc2)c1.
What is the InChIKey of 4-phenyl-3-[tris(5-amino-2-phenylphenyl)methyl]aniline?
The InChIKey is SMCXJQZKQYVZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N4/c50-37-21-25-41(33-13-5-1-6-14-33)45(29-37)49(46-30-38(51)22-26-42(46)34-15-7-2-8-16-34,47-31-39(52)23-27-43(47)35-17-9-3-10-18-35)48-32-40(53)24-28-44(48)36-19-11-4-12-20-36/h1-32H,50-53H2.
What are the key properties of 4-phenyl-3-[tris(5-amino-2-phenylphenyl)methyl]aniline?
4-phenyl-3-[tris(5-amino-2-phenylphenyl)methyl]aniline has a molecular weight of 684.89 g/mol, XLogP of 11.07, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[tris(5-amino-2-phenylphenyl)methyl]aniline is sourced from PubChem (CID 167435359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).