4-N-[4-(2-tert-butylanthracen-1-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine

C48H40N2 — CID 87488226

IUPAC4-N-[4-(2-tert-butylanthracen-1-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
SMILESCC(C)(C)c1ccc2cc3ccccc3cc2c1-c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C48H40N2/c1-48(2,3)46-32-25-38-33-36-15-13-14-16-37(36)34-45(38)47(46)35-23-26-42(27-24-35)50(41-21-11-6-12-22-41)44-30-28-43(29-31-44)49(39-17-7-4-8-18-39)40-19-9-5-10-20-40/h4-34H,1-3H3
InChIKeyQVZUARFKBFXAMB-UHFFFAOYSA-N
MW644.86 g/mol
LogP13.90
Rot. Bonds7

About 4-N-[4-(2-tert-butylanthracen-1-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine

4-N-[4-(2-tert-butylanthracen-1-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine (PubChem CID 87488226) has the molecular formula C48H40N2 and a molecular weight of 644.86 g/mol. Its IUPAC name is 4-N-[4-(2-tert-butylanthracen-1-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(2-tert-butylanthracen-1-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
PubChem CID87488226
Molecular FormulaC48H40N2
Molecular Weight644.86 g/mol
Exact Mass644.32
IUPAC Name4-N-[4-(2-tert-butylanthracen-1-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
SMILESCC(C)(C)c1ccc2cc3ccccc3cc2c1-c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C48H40N2/c1-48(2,3)46-32-25-38-33-36-15-13-14-16-37(36)34-45(38)47(46)35-23-26-42(27-24-35)50(41-21-11-6-12-22-41)44-30-28-43(29-31-44)49(39-17-7-4-8-18-39)40-19-9-5-10-20-40/h4-34H,1-3H3
InChIKeyQVZUARFKBFXAMB-UHFFFAOYSA-N
XLogP13.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-N-[4-(2-tert-butylanthracen-1-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine with MolForge

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Related Compounds

2-tert-butyl-1-(4-phenylphenyl)anthracene
CID 154099301
4-anthracen-9-yl-N,N-diphenylaniline
CID 20625761
N,N,1-triphenylanthracen-2-amine
CID 87853759
4-(4-anthracen-9-ylphenyl)-N,N-bis[4-(4-anthracen-9-ylphenyl)phenyl]aniline
CID 58383851
N,N,4-tris(4-anthracen-9-ylphenyl)aniline
CID 58383816
7,14-bis(4-methylphenyl)-3-N,10-N-dinaphthalen-2-yl-3-N,10-N-diphenylnaphtho[1,2-b]phenanthrene-3,10-diamine
CID 118912626
4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59221775
N-[4-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 58905935
N,N-bis[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]naphthalen-2-amine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 160607838
N,N-diphenyl-4-[8-[4-(N-phenylanilino)phenyl]tetracen-2-yl]aniline
CID 58900733
ethane;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline
CID 143847474
2-N,6-N-dinaphthalen-2-yl-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine
CID 58855163

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(2-tert-butylanthracen-1-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The IUPAC name of 4-N-[4-(2-tert-butylanthracen-1-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine (CID 87488226) is 4-N-[4-(2-tert-butylanthracen-1-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(2-tert-butylanthracen-1-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(2-tert-butylanthracen-1-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine is CC(C)(C)c1ccc2cc3ccccc3cc2c1-c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-N-[4-(2-tert-butylanthracen-1-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The InChIKey is QVZUARFKBFXAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N2/c1-48(2,3)46-32-25-38-33-36-15-13-14-16-37(36)34-45(38)47(46)35-23-26-42(27-24-35)50(41-21-11-6-12-22-41)44-30-28-43(29-31-44)49(39-17-7-4-8-18-39)40-19-9-5-10-20-40/h4-34H,1-3H3.
What are the key properties of 4-N-[4-(2-tert-butylanthracen-1-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
4-N-[4-(2-tert-butylanthracen-1-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine has a molecular weight of 644.86 g/mol, XLogP of 13.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(2-tert-butylanthracen-1-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine is sourced from PubChem (CID 87488226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).