4-[10-(4-aminophenyl)-2,3,6-tris(4-tert-butylphenyl)-7-(4-ethylphenyl)anthracen-9-yl]aniline

C64H64N2 — CID 144640360

IUPAC4-[10-(4-aminophenyl)-2,3,6-tris(4-tert-butylphenyl)-7-(4-ethylphenyl)anthracen-9-yl]aniline
SMILESCCc1ccc(-c2cc3c(-c4ccc(N)cc4)c4cc(-c5ccc(C(C)(C)C)cc5)c(-c5ccc(C(C)(C)C)cc5)cc4c(-c4ccc(N)cc4)c3cc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C64H64N2/c1-11-40-12-14-41(15-13-40)52-36-56-57(37-53(52)42-16-26-47(27-17-42)62(2,3)4)61(46-24-34-51(66)35-25-46)59-39-55(44-20-30-49(31-21-44)64(8,9)10)54(43-18-28-48(29-19-43)63(5,6)7)38-58(59)60(56)45-22-32-50(65)33-23-45/h12-39H,11,65-66H2,1-10H3
InChIKeyYOEBXJLXFOYGEM-UHFFFAOYSA-N
MW861.23 g/mol
LogP17.61
Rot. Bonds7

About 4-[10-(4-aminophenyl)-2,3,6-tris(4-tert-butylphenyl)-7-(4-ethylphenyl)anthracen-9-yl]aniline

4-[10-(4-aminophenyl)-2,3,6-tris(4-tert-butylphenyl)-7-(4-ethylphenyl)anthracen-9-yl]aniline (PubChem CID 144640360) has the molecular formula C64H64N2 and a molecular weight of 861.23 g/mol. Its IUPAC name is 4-[10-(4-aminophenyl)-2,3,6-tris(4-tert-butylphenyl)-7-(4-ethylphenyl)anthracen-9-yl]aniline.

Molecular Properties

Compound Name4-[10-(4-aminophenyl)-2,3,6-tris(4-tert-butylphenyl)-7-(4-ethylphenyl)anthracen-9-yl]aniline
PubChem CID144640360
Molecular FormulaC64H64N2
Molecular Weight861.23 g/mol
Exact Mass860.51
IUPAC Name4-[10-(4-aminophenyl)-2,3,6-tris(4-tert-butylphenyl)-7-(4-ethylphenyl)anthracen-9-yl]aniline
SMILESCCc1ccc(-c2cc3c(-c4ccc(N)cc4)c4cc(-c5ccc(C(C)(C)C)cc5)c(-c5ccc(C(C)(C)C)cc5)cc4c(-c4ccc(N)cc4)c3cc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C64H64N2/c1-11-40-12-14-41(15-13-40)52-36-56-57(37-53(52)42-16-26-47(27-17-42)62(2,3)4)61(46-24-34-51(66)35-25-46)59-39-55(44-20-30-49(31-21-44)64(8,9)10)54(43-18-28-48(29-19-43)63(5,6)7)38-58(59)60(56)45-22-32-50(65)33-23-45/h12-39H,11,65-66H2,1-10H3
InChIKeyYOEBXJLXFOYGEM-UHFFFAOYSA-N
XLogP17.61
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.23
LogP ≤ 517.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-aminophenyl)-2,3,6-tris(4-tert-butylphenyl)-7-(4-ethylphenyl)anthracen-9-yl]aniline?
The IUPAC name of 4-[10-(4-aminophenyl)-2,3,6-tris(4-tert-butylphenyl)-7-(4-ethylphenyl)anthracen-9-yl]aniline (CID 144640360) is 4-[10-(4-aminophenyl)-2,3,6-tris(4-tert-butylphenyl)-7-(4-ethylphenyl)anthracen-9-yl]aniline.
What is the SMILES notation for 4-[10-(4-aminophenyl)-2,3,6-tris(4-tert-butylphenyl)-7-(4-ethylphenyl)anthracen-9-yl]aniline?
The canonical SMILES for 4-[10-(4-aminophenyl)-2,3,6-tris(4-tert-butylphenyl)-7-(4-ethylphenyl)anthracen-9-yl]aniline is CCc1ccc(-c2cc3c(-c4ccc(N)cc4)c4cc(-c5ccc(C(C)(C)C)cc5)c(-c5ccc(C(C)(C)C)cc5)cc4c(-c4ccc(N)cc4)c3cc2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-[10-(4-aminophenyl)-2,3,6-tris(4-tert-butylphenyl)-7-(4-ethylphenyl)anthracen-9-yl]aniline?
The InChIKey is YOEBXJLXFOYGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H64N2/c1-11-40-12-14-41(15-13-40)52-36-56-57(37-53(52)42-16-26-47(27-17-42)62(2,3)4)61(46-24-34-51(66)35-25-46)59-39-55(44-20-30-49(31-21-44)64(8,9)10)54(43-18-28-48(29-19-43)63(5,6)7)38-58(59)60(56)45-22-32-50(65)33-23-45/h12-39H,11,65-66H2,1-10H3.
What are the key properties of 4-[10-(4-aminophenyl)-2,3,6-tris(4-tert-butylphenyl)-7-(4-ethylphenyl)anthracen-9-yl]aniline?
4-[10-(4-aminophenyl)-2,3,6-tris(4-tert-butylphenyl)-7-(4-ethylphenyl)anthracen-9-yl]aniline has a molecular weight of 861.23 g/mol, XLogP of 17.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(4-aminophenyl)-2,3,6-tris(4-tert-butylphenyl)-7-(4-ethylphenyl)anthracen-9-yl]aniline is sourced from PubChem (CID 144640360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).