9-N-(4-butan-2-ylphenyl)-9-N,10-N,10-N-tris[4-(2-phenylpropan-2-yl)phenyl]anthracene-9,10-diamine

C69H66N2 — CID 88885785

IUPAC9-N-(4-butan-2-ylphenyl)-9-N,10-N,10-N-tris[4-(2-phenylpropan-2-yl)phenyl]anthracene-9,10-diamine
SMILESCCC(C)c1ccc(N(c2ccc(C(C)(C)c3ccccc3)cc2)c2c3ccccc3c(N(c3ccc(C(C)(C)c4ccccc4)cc3)c3ccc(C(C)(C)c4ccccc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C69H66N2/c1-9-49(2)50-33-41-57(42-34-50)70(58-43-35-54(36-44-58)67(3,4)51-23-13-10-14-24-51)65-61-29-19-21-31-63(61)66(64-32-22-20-30-62(64)65)71(59-45-37-55(38-46-59)68(5,6)52-25-15-11-16-26-52)60-47-39-56(40-48-60)69(7,8)53-27-17-12-18-28-53/h10-49H,9H2,1-8H3
InChIKeyNFRWTRYVAGZMQE-UHFFFAOYSA-N
MW923.30 g/mol
LogP19.42
Rot. Bonds14

About 9-N-(4-butan-2-ylphenyl)-9-N,10-N,10-N-tris[4-(2-phenylpropan-2-yl)phenyl]anthracene-9,10-diamine

9-N-(4-butan-2-ylphenyl)-9-N,10-N,10-N-tris[4-(2-phenylpropan-2-yl)phenyl]anthracene-9,10-diamine (PubChem CID 88885785) has the molecular formula C69H66N2 and a molecular weight of 923.30 g/mol. Its IUPAC name is 9-N-(4-butan-2-ylphenyl)-9-N,10-N,10-N-tris[4-(2-phenylpropan-2-yl)phenyl]anthracene-9,10-diamine.

Molecular Properties

Compound Name9-N-(4-butan-2-ylphenyl)-9-N,10-N,10-N-tris[4-(2-phenylpropan-2-yl)phenyl]anthracene-9,10-diamine
PubChem CID88885785
Molecular FormulaC69H66N2
Molecular Weight923.30 g/mol
Exact Mass922.52
IUPAC Name9-N-(4-butan-2-ylphenyl)-9-N,10-N,10-N-tris[4-(2-phenylpropan-2-yl)phenyl]anthracene-9,10-diamine
SMILESCCC(C)c1ccc(N(c2ccc(C(C)(C)c3ccccc3)cc2)c2c3ccccc3c(N(c3ccc(C(C)(C)c4ccccc4)cc3)c3ccc(C(C)(C)c4ccccc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C69H66N2/c1-9-49(2)50-33-41-57(42-34-50)70(58-43-35-54(36-44-58)67(3,4)51-23-13-10-14-24-51)65-61-29-19-21-31-63(61)66(64-32-22-20-30-62(64)65)71(59-45-37-55(38-46-59)68(5,6)52-25-15-11-16-26-52)60-47-39-56(40-48-60)69(7,8)53-27-17-12-18-28-53/h10-49H,9H2,1-8H3
InChIKeyNFRWTRYVAGZMQE-UHFFFAOYSA-N
XLogP19.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.30
LogP ≤ 519.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-Di(2-naphthyl)-p-phenylenediamine
CID 7142
1-Naphthalenamine, N-[(1,1,3,3-tetramethylbutyl)phenyl]-
CID 40123
(2,4,4-Trimethylpentyl)-N-phenyl-1-naphthylamine
CID 121494093
(Phenanthren-9-yl)-phenyl-amine
CID 9943327
[1,1'-Biphenyl]-4,4'-diamine, N4,N4'-bis(3-methylphenyl)-N4,N4'-diphenyl-
CID 103315
N,N-dimethylpyren-1-amine
CID 145792
N,N-Diphenyl-2-naphthylamine
CID 235845
Benzenamine, 4-[2-[4-[2-[4-[2-(4-butylphenyl)diazenyl]phenyl]diazenyl]-1-naphthalenyl]diazenyl]-N,N-diethyl-
CID 13710415
9-(4-Dimethylaminophenyl)anthracene
CID 349580
N1,N4-Di-1-naphthalenyl-1,4-benzenediamine
CID 3768802
N9,N10-Diphenyl-9,10-anthracenediamine
CID 4645692
Benzenamine, 4,4'-cyclohexylidenebis(N,N-bis(4-methylphenyl)-
CID 94071

Frequently Asked Questions

What is the IUPAC name of 9-N-(4-butan-2-ylphenyl)-9-N,10-N,10-N-tris[4-(2-phenylpropan-2-yl)phenyl]anthracene-9,10-diamine?
The IUPAC name of 9-N-(4-butan-2-ylphenyl)-9-N,10-N,10-N-tris[4-(2-phenylpropan-2-yl)phenyl]anthracene-9,10-diamine (CID 88885785) is 9-N-(4-butan-2-ylphenyl)-9-N,10-N,10-N-tris[4-(2-phenylpropan-2-yl)phenyl]anthracene-9,10-diamine.
What is the SMILES notation for 9-N-(4-butan-2-ylphenyl)-9-N,10-N,10-N-tris[4-(2-phenylpropan-2-yl)phenyl]anthracene-9,10-diamine?
The canonical SMILES for 9-N-(4-butan-2-ylphenyl)-9-N,10-N,10-N-tris[4-(2-phenylpropan-2-yl)phenyl]anthracene-9,10-diamine is CCC(C)c1ccc(N(c2ccc(C(C)(C)c3ccccc3)cc2)c2c3ccccc3c(N(c3ccc(C(C)(C)c4ccccc4)cc3)c3ccc(C(C)(C)c4ccccc4)cc3)c3ccccc23)cc1.
What is the InChIKey of 9-N-(4-butan-2-ylphenyl)-9-N,10-N,10-N-tris[4-(2-phenylpropan-2-yl)phenyl]anthracene-9,10-diamine?
The InChIKey is NFRWTRYVAGZMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H66N2/c1-9-49(2)50-33-41-57(42-34-50)70(58-43-35-54(36-44-58)67(3,4)51-23-13-10-14-24-51)65-61-29-19-21-31-63(61)66(64-32-22-20-30-62(64)65)71(59-45-37-55(38-46-59)68(5,6)52-25-15-11-16-26-52)60-47-39-56(40-48-60)69(7,8)53-27-17-12-18-28-53/h10-49H,9H2,1-8H3.
What are the key properties of 9-N-(4-butan-2-ylphenyl)-9-N,10-N,10-N-tris[4-(2-phenylpropan-2-yl)phenyl]anthracene-9,10-diamine?
9-N-(4-butan-2-ylphenyl)-9-N,10-N,10-N-tris[4-(2-phenylpropan-2-yl)phenyl]anthracene-9,10-diamine has a molecular weight of 923.30 g/mol, XLogP of 19.42, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N-(4-butan-2-ylphenyl)-9-N,10-N,10-N-tris[4-(2-phenylpropan-2-yl)phenyl]anthracene-9,10-diamine is sourced from PubChem (CID 88885785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).