4-N-[9,10-bis(4-methoxyphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine

C52H40N2O2 — CID 59211082

IUPAC4-N-[9,10-bis(4-methoxyphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
SMILESCOc1ccc(-c2c3ccccc3c(-c3ccc(OC)cc3)c3c(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cccc23)cc1
InChIInChI=1S/C52H40N2O2/c1-55-44-33-25-37(26-34-44)50-46-21-12-13-22-47(46)51(38-27-35-45(56-2)36-28-38)52-48(50)23-14-24-49(52)54(41-19-10-5-11-20-41)43-31-29-42(30-32-43)53(39-15-6-3-7-16-39)40-17-8-4-9-18-40/h3-36H,1-2H3
InChIKeyPDELGMSZIRLINT-UHFFFAOYSA-N
MW724.90 g/mol
LogP14.28
Rot. Bonds10

About 4-N-[9,10-bis(4-methoxyphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine

4-N-[9,10-bis(4-methoxyphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine (PubChem CID 59211082) has the molecular formula C52H40N2O2 and a molecular weight of 724.90 g/mol. Its IUPAC name is 4-N-[9,10-bis(4-methoxyphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[9,10-bis(4-methoxyphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
PubChem CID59211082
Molecular FormulaC52H40N2O2
Molecular Weight724.90 g/mol
Exact Mass724.31
IUPAC Name4-N-[9,10-bis(4-methoxyphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
SMILESCOc1ccc(-c2c3ccccc3c(-c3ccc(OC)cc3)c3c(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cccc23)cc1
InChIInChI=1S/C52H40N2O2/c1-55-44-33-25-37(26-34-44)50-46-21-12-13-22-47(46)51(38-27-35-45(56-2)36-28-38)52-48(50)23-14-24-49(52)54(41-19-10-5-11-20-41)43-31-29-42(30-32-43)53(39-15-6-3-7-16-39)40-17-8-4-9-18-40/h3-36H,1-2H3
InChIKeyPDELGMSZIRLINT-UHFFFAOYSA-N
XLogP14.28
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.90
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-[9,10-bis(3-methoxyphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59211215
1-N,5-N-bis(4-methoxyphenyl)-1-N,5-N-bis(4-phenylphenyl)naphthalene-1,5-diamine
CID 101381671
4-N-[9,10-bis(3-phenylphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 58184725
4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 90228188
4-[4-(N-(4-methoxyphenyl)anilino)phenyl]-N-[4-[4-(N-(4-methoxyphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 90228198
1-N,4-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 132507926
N-[4-[4-(4-methoxy-N-methylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 59431945
8-N,22-N-bis(4-methoxyphenyl)-8-N,22-N-bis(4-methylphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
CID 58890363
3-methoxy-N-[4-[4-[4-(N-(6-methoxynaphthalen-1-yl)anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 54527686
N-(4-methoxyphenyl)-4-[4-(N-(4-methoxyphenyl)anilino)naphthalen-1-yl]-N-phenylnaphthalen-1-amine
CID 59133381
4-[(E)-2-[9,10-bis(4-methoxyphenyl)-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline
CID 88888023
1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 59221806

Frequently Asked Questions

What is the IUPAC name of 4-N-[9,10-bis(4-methoxyphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The IUPAC name of 4-N-[9,10-bis(4-methoxyphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine (CID 59211082) is 4-N-[9,10-bis(4-methoxyphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[9,10-bis(4-methoxyphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[9,10-bis(4-methoxyphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine is COc1ccc(-c2c3ccccc3c(-c3ccc(OC)cc3)c3c(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cccc23)cc1.
What is the InChIKey of 4-N-[9,10-bis(4-methoxyphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The InChIKey is PDELGMSZIRLINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N2O2/c1-55-44-33-25-37(26-34-44)50-46-21-12-13-22-47(46)51(38-27-35-45(56-2)36-28-38)52-48(50)23-14-24-49(52)54(41-19-10-5-11-20-41)43-31-29-42(30-32-43)53(39-15-6-3-7-16-39)40-17-8-4-9-18-40/h3-36H,1-2H3.
What are the key properties of 4-N-[9,10-bis(4-methoxyphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
4-N-[9,10-bis(4-methoxyphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine has a molecular weight of 724.90 g/mol, XLogP of 14.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[9,10-bis(4-methoxyphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine is sourced from PubChem (CID 59211082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).