4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine

C54H44N2 — CID 59221775

IUPAC4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
SMILESCC(C)(C)c1ccc(-c2c3ccccc3c(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C54H44N2/c1-54(2,3)41-31-27-39(28-32-41)52-48-23-13-15-25-50(48)53(51-26-16-14-24-49(51)52)40-29-33-45(34-30-40)56(44-21-11-6-12-22-44)47-37-35-46(36-38-47)55(42-17-7-4-8-18-42)43-19-9-5-10-20-43/h4-38H,1-3H3
InChIKeyOXYCZJYOYVGDKB-UHFFFAOYSA-N
MW720.96 g/mol
LogP15.56
Rot. Bonds8

About 4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine

4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine (PubChem CID 59221775) has the molecular formula C54H44N2 and a molecular weight of 720.96 g/mol. Its IUPAC name is 4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
PubChem CID59221775
Molecular FormulaC54H44N2
Molecular Weight720.96 g/mol
Exact Mass720.35
IUPAC Name4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
SMILESCC(C)(C)c1ccc(-c2c3ccccc3c(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C54H44N2/c1-54(2,3)41-31-27-39(28-32-41)52-48-23-13-15-25-50(48)53(51-26-16-14-24-49(51)52)40-29-33-45(34-30-40)56(44-21-11-6-12-22-44)47-37-35-46(36-38-47)55(42-17-7-4-8-18-42)43-19-9-5-10-20-43/h4-38H,1-3H3
InChIKeyOXYCZJYOYVGDKB-UHFFFAOYSA-N
XLogP15.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.96
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N,N-diphenylaniline
CID 11312667
1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 59221806
4-N-(4-methylphenyl)-1-N,1-N-diphenyl-4-N-[4-(10-phenylanthracen-9-yl)phenyl]benzene-1,4-diamine
CID 59221804
5,6,11,12-tetrakis(4-tert-butylphenyl)tetracene
CID 22935008
3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile
CID 122374370
N-[4-[4-[4-[N-(4-tert-butylphenyl)-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-[4-[4-[4-[N-naphthalen-1-yl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 159251897
ethane;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline
CID 143847474
9,10-bis[4-(2-methylbut-3-en-2-yl)phenyl]-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine
CID 170691684
9-[4-[3-tert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 59844640
N-[4-[3-tert-butyl-10-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine
CID 87401325
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis(4-phenylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010517
5-N,5-N,12-N,12-N,6,13-hexakis(4-tert-butylphenyl)naphtho[1,2-b]phenanthrene-5,12-diamine
CID 177419978

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The IUPAC name of 4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine (CID 59221775) is 4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine is CC(C)(C)c1ccc(-c2c3ccccc3c(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The InChIKey is OXYCZJYOYVGDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44N2/c1-54(2,3)41-31-27-39(28-32-41)52-48-23-13-15-25-50(48)53(51-26-16-14-24-49(51)52)40-29-33-45(34-30-40)56(44-21-11-6-12-22-44)47-37-35-46(36-38-47)55(42-17-7-4-8-18-42)43-19-9-5-10-20-43/h4-38H,1-3H3.
What are the key properties of 4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine has a molecular weight of 720.96 g/mol, XLogP of 15.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine is sourced from PubChem (CID 59221775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).