9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine

C44H40N2 — CID 161046775

IUPAC9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine
SMILESCCCc1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccc(CCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C44H40N2/c1-3-15-33-25-29-37(30-26-33)45(35-17-7-5-8-18-35)43-39-21-11-13-23-41(39)44(42-24-14-12-22-40(42)43)46(36-19-9-6-10-20-36)38-31-27-34(16-4-2)28-32-38/h5-14,17-32H,3-4,15-16H2,1-2H3
InChIKeyXZSDQBZEVISJBQ-UHFFFAOYSA-N
MW596.82 g/mol
LogP12.84
Rot. Bonds10

About 9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine

9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine (PubChem CID 161046775) has the molecular formula C44H40N2 and a molecular weight of 596.82 g/mol. Its IUPAC name is 9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine.

Molecular Properties

Compound Name9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine
PubChem CID161046775
Molecular FormulaC44H40N2
Molecular Weight596.82 g/mol
Exact Mass596.32
IUPAC Name9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine
SMILESCCCc1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccc(CCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C44H40N2/c1-3-15-33-25-29-37(30-26-33)45(35-17-7-5-8-18-35)43-39-21-11-13-23-41(39)44(42-24-14-12-22-40(42)43)46(36-19-9-6-10-20-36)38-31-27-34(16-4-2)28-32-38/h5-14,17-32H,3-4,15-16H2,1-2H3
InChIKeyXZSDQBZEVISJBQ-UHFFFAOYSA-N
XLogP12.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.82
LogP ≤ 512.84
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-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
CID 118901482
1-N,4-N-diphenyl-1-N,4-N-bis(4-propylphenyl)benzene-1,4-diamine
CID 157362668
9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine
CID 21480306
9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine
CID 59133440
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
4-octadecyl-N,N-diphenylaniline
CID 162035815
9-N,10-N-bis[4-(2-methylbutan-2-yl)phenyl]-9-N,10-N-diphenylanthracene-9,10-diamine
CID 134483225
N-[4-(9H-carbazol-3-yl)phenyl]-N-phenyl-4-propylaniline
CID 59306714
7-N,7-N,12-N,12-N-tetraphenylbenzo[a]anthracene-7,12-diamine
CID 59133281
9-N-benzyl-9-N,10-N,10-N-triphenylanthracene-9,10-diamine
CID 134477124
propylbenzene;hydrobromide
CID 70024036

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine?
The IUPAC name of 9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine (CID 161046775) is 9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine.
What is the SMILES notation for 9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine?
The canonical SMILES for 9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine is CCCc1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccc(CCC)cc3)c3ccccc23)cc1.
What is the InChIKey of 9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine?
The InChIKey is XZSDQBZEVISJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N2/c1-3-15-33-25-29-37(30-26-33)45(35-17-7-5-8-18-35)43-39-21-11-13-23-41(39)44(42-24-14-12-22-40(42)43)46(36-19-9-6-10-20-36)38-31-27-34(16-4-2)28-32-38/h5-14,17-32H,3-4,15-16H2,1-2H3.
What are the key properties of 9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine?
9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine has a molecular weight of 596.82 g/mol, XLogP of 12.84, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine is sourced from PubChem (CID 161046775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).