10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine

C45H42N2 — CID 126627134

IUPAC10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C(C)(C)C)cc3)c3ccccc23)cc1
InChIInChI=1S/C45H42N2/c1-31-15-23-35(24-16-31)46(36-25-17-32(2)18-26-36)43-39-11-7-9-13-41(39)44(42-14-10-8-12-40(42)43)47(37-27-19-33(3)20-28-37)38-29-21-34(22-30-38)45(4,5)6/h7-30H,1-6H3
InChIKeyTXYUIEOHLLIGTF-UHFFFAOYSA-N
MW610.85 g/mol
LogP13.16
Rot. Bonds6

About 10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine

10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine (PubChem CID 126627134) has the molecular formula C45H42N2 and a molecular weight of 610.85 g/mol. Its IUPAC name is 10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine.

Molecular Properties

Compound Name10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine
PubChem CID126627134
Molecular FormulaC45H42N2
Molecular Weight610.85 g/mol
Exact Mass610.33
IUPAC Name10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C(C)(C)C)cc3)c3ccccc23)cc1
InChIInChI=1S/C45H42N2/c1-31-15-23-35(24-16-31)46(36-25-17-32(2)18-26-36)43-39-11-7-9-13-41(39)44(42-14-10-8-12-40(42)43)47(37-27-19-33(3)20-28-37)38-29-21-34(22-30-38)45(4,5)6/h7-30H,1-6H3
InChIKeyTXYUIEOHLLIGTF-UHFFFAOYSA-N
XLogP13.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.85
LogP ≤ 513.16
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-tert-butylphenyl)-2-methyl-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
CID 58371111
9-N,10-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
CID 58371061
9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine
CID 59180638
10-bis[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]boranyl-N,N-bis(4-tert-butylphenyl)anthracen-9-amine
CID 102104586
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 134368456
9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-bis(4-methylphenyl)-2,6-bis(phenylsulfanyl)anthracene-9,10-diamine
CID 59372318
9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine
CID 59133433
2-tert-butyl-10-[3-tert-butyl-10-(4-methyl-N-(4-propan-2-ylphenyl)anilino)anthracen-9-yl]-N-(4-methylphenyl)-N-(4-propan-2-ylphenyl)anthracen-9-amine
CID 59133298
N-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]-4-methylaniline
CID 134425789
5-N,5-N,12-N,12-N,6,13-hexakis(4-tert-butylphenyl)naphtho[1,2-b]phenanthrene-5,12-diamine
CID 177419978
9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine
CID 59133310
1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine
CID 22900171

Frequently Asked Questions

What is the IUPAC name of 10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine?
The IUPAC name of 10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine (CID 126627134) is 10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine.
What is the SMILES notation for 10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine?
The canonical SMILES for 10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine is Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C(C)(C)C)cc3)c3ccccc23)cc1.
What is the InChIKey of 10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine?
The InChIKey is TXYUIEOHLLIGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N2/c1-31-15-23-35(24-16-31)46(36-25-17-32(2)18-26-36)43-39-11-7-9-13-41(39)44(42-14-10-8-12-40(42)43)47(37-27-19-33(3)20-28-37)38-29-21-34(22-30-38)45(4,5)6/h7-30H,1-6H3.
What are the key properties of 10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine?
10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine has a molecular weight of 610.85 g/mol, XLogP of 13.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine is sourced from PubChem (CID 126627134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).