9-N-benzyl-9-N,10-N,10-N-triphenylanthracene-9,10-diamine

C39H30N2 — CID 134477124

IUPAC9-N-benzyl-9-N,10-N,10-N-triphenylanthracene-9,10-diamine
SMILESc1ccc(CN(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C39H30N2/c1-5-17-30(18-6-1)29-40(31-19-7-2-8-20-31)38-34-25-13-15-27-36(34)39(37-28-16-14-26-35(37)38)41(32-21-9-3-10-22-32)33-23-11-4-12-24-33/h1-28H,29H2
InChIKeyGOCZTYMENMZTKY-UHFFFAOYSA-N
MW526.68 g/mol
LogP10.80
Rot. Bonds7

About 9-N-benzyl-9-N,10-N,10-N-triphenylanthracene-9,10-diamine

9-N-benzyl-9-N,10-N,10-N-triphenylanthracene-9,10-diamine (PubChem CID 134477124) has the molecular formula C39H30N2 and a molecular weight of 526.68 g/mol. Its IUPAC name is 9-N-benzyl-9-N,10-N,10-N-triphenylanthracene-9,10-diamine.

Molecular Properties

Compound Name9-N-benzyl-9-N,10-N,10-N-triphenylanthracene-9,10-diamine
PubChem CID134477124
Molecular FormulaC39H30N2
Molecular Weight526.68 g/mol
Exact Mass526.24
IUPAC Name9-N-benzyl-9-N,10-N,10-N-triphenylanthracene-9,10-diamine
SMILESc1ccc(CN(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C39H30N2/c1-5-17-30(18-6-1)29-40(31-19-7-2-8-20-31)38-34-25-13-15-27-36(34)39(37-28-16-14-26-35(37)38)41(32-21-9-3-10-22-32)33-23-11-4-12-24-33/h1-28H,29H2
InChIKeyGOCZTYMENMZTKY-UHFFFAOYSA-N
XLogP10.80
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 510.80
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

9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine
CID 161046775
9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine
CID 59133440
N,N-diphenyl-4-[4-[4-[(N-phenylanilino)methyl]phenyl]phenyl]aniline
CID 155085132
1-N-benzyl-4-N-[4-[4-[benzyl(naphthalen-1-yl)amino]-N-naphthalen-1-ylanilino]phenyl]-1-N,4-N-dinaphthalen-1-ylbenzene-1,4-diamine
CID 141140268
7-N,7-N,12-N,12-N-tetraphenylbenzo[a]anthracene-7,12-diamine
CID 59133281
N-benzyl-N-phenylaniline;ethane;ethylbenzene;4-ethyl-N,N-diphenylaniline;N-ethyl-N-phenylaniline
CID 159513520
9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
CID 118901482
N-(4-ethoxyphenyl)-10-[10-(N-(4-ethoxyphenyl)anilino)anthracen-9-yl]-N-phenylanthracen-9-amine
CID 11984452
9-N,9-N,10-N-triphenyl-10-N-[4-[(Z)-2-phenylethenyl]phenyl]anthracene-9,10-diamine
CID 145488159
9-N,10-N-dinaphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine
CID 20665521
9-N,10-N-bis[4-(2-methylbutan-2-yl)phenyl]-9-N,10-N-diphenylanthracene-9,10-diamine
CID 134483225
9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)phenanthrene-9,10-diamine
CID 22105096

Frequently Asked Questions

What is the IUPAC name of 9-N-benzyl-9-N,10-N,10-N-triphenylanthracene-9,10-diamine?
The IUPAC name of 9-N-benzyl-9-N,10-N,10-N-triphenylanthracene-9,10-diamine (CID 134477124) is 9-N-benzyl-9-N,10-N,10-N-triphenylanthracene-9,10-diamine.
What is the SMILES notation for 9-N-benzyl-9-N,10-N,10-N-triphenylanthracene-9,10-diamine?
The canonical SMILES for 9-N-benzyl-9-N,10-N,10-N-triphenylanthracene-9,10-diamine is c1ccc(CN(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 9-N-benzyl-9-N,10-N,10-N-triphenylanthracene-9,10-diamine?
The InChIKey is GOCZTYMENMZTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2/c1-5-17-30(18-6-1)29-40(31-19-7-2-8-20-31)38-34-25-13-15-27-36(34)39(37-28-16-14-26-35(37)38)41(32-21-9-3-10-22-32)33-23-11-4-12-24-33/h1-28H,29H2.
What are the key properties of 9-N-benzyl-9-N,10-N,10-N-triphenylanthracene-9,10-diamine?
9-N-benzyl-9-N,10-N,10-N-triphenylanthracene-9,10-diamine has a molecular weight of 526.68 g/mol, XLogP of 10.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N-benzyl-9-N,10-N,10-N-triphenylanthracene-9,10-diamine is sourced from PubChem (CID 134477124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).