3-tert-butyl-N-(3-methylphenyl)-10-[(3-methylphenyl)-phenylmethyl]-N-phenylanthracen-9-amine

C45H41N — CID 130458228

IUPAC3-tert-butyl-N-(3-methylphenyl)-10-[(3-methylphenyl)-phenylmethyl]-N-phenylanthracen-9-amine
SMILESCc1cccc(C(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3cccc(C)c3)c3ccc(C(C)(C)C)cc23)c1
InChIInChI=1S/C45H41N/c1-31-16-14-20-34(28-31)42(33-18-8-6-9-19-33)43-38-24-12-13-25-39(38)44(40-27-26-35(30-41(40)43)45(3,4)5)46(36-21-10-7-11-22-36)37-23-15-17-32(2)29-37/h6-30,42H,1-5H3
InChIKeyUEXUAVPBAIBGBR-UHFFFAOYSA-N
MW595.83 g/mol
LogP12.56
Rot. Bonds6

About 3-tert-butyl-N-(3-methylphenyl)-10-[(3-methylphenyl)-phenylmethyl]-N-phenylanthracen-9-amine

3-tert-butyl-N-(3-methylphenyl)-10-[(3-methylphenyl)-phenylmethyl]-N-phenylanthracen-9-amine (PubChem CID 130458228) has the molecular formula C45H41N and a molecular weight of 595.83 g/mol. Its IUPAC name is 3-tert-butyl-N-(3-methylphenyl)-10-[(3-methylphenyl)-phenylmethyl]-N-phenylanthracen-9-amine.

Molecular Properties

Compound Name3-tert-butyl-N-(3-methylphenyl)-10-[(3-methylphenyl)-phenylmethyl]-N-phenylanthracen-9-amine
PubChem CID130458228
Molecular FormulaC45H41N
Molecular Weight595.83 g/mol
Exact Mass595.32
IUPAC Name3-tert-butyl-N-(3-methylphenyl)-10-[(3-methylphenyl)-phenylmethyl]-N-phenylanthracen-9-amine
SMILESCc1cccc(C(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3cccc(C)c3)c3ccc(C(C)(C)C)cc23)c1
InChIInChI=1S/C45H41N/c1-31-16-14-20-34(28-31)42(33-18-8-6-9-19-33)43-38-24-12-13-25-39(38)44(40-27-26-35(30-41(40)43)45(3,4)5)46(36-21-10-7-11-22-36)37-23-15-17-32(2)29-37/h6-30,42H,1-5H3
InChIKeyUEXUAVPBAIBGBR-UHFFFAOYSA-N
XLogP12.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.83
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-N,9-N,10-N,10-N-tetrakis(3-methylphenyl)phenanthrene-9,10-diamine
CID 20734448
9-N,10-N-bis(4-tert-butylphenyl)-2-methyl-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
CID 58371111
N-(3-methylphenyl)-N-phenylanthracen-9-amine
CID 22976643
3-methyl-N-(4-methylphenyl)-N-[4-[4-[(3-methylphenyl)-phenylmethyl]phenyl]phenyl]aniline
CID 58059868
9-N,10-N-bis(3-butan-2-ylphenyl)-2,6-ditert-butyl-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine;2-tert-butyl-9-N,9-N,10-N,10-N-tetrakis(3-tert-butylphenyl)-6-phenylanthracene-9,10-diamine;2,6-ditert-butyl-10-[2,6-ditert-butyl-10-(N-(4-methylphenyl)anilino)anthracen-9-yl]-N-(4-methylphenyl)-N-phenylanthracen-9-amine;2,6-ditert-butyl-10-[2,6-ditert-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 158449345
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,N-bis(4-tert-butylphenyl)-3-methylaniline
CID 139326638
2,3,5,6-tetramethyl-1-N,1-N-diphenyl-4-N-[2,3,5,6-tetramethyl-4-(N-(3-methylphenyl)anilino)phenyl]-4-N-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 20720491
9-N,9-N,10-N,10-N-tetrakis(3,4-dimethylphenyl)anthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis(3-methylphenyl)anthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
CID 158542948
10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine
CID 126627134
2-tert-butyl-9-N,10-N-bis[3-(9H-fluoren-9-yl)phenyl]-9-N,10-N-diphenylanthracene-9,10-diamine
CID 58556059
2-tert-butyl-9-N,9-N,10-N,10-N-tetrakis[3,5-di(butan-2-yl)phenyl]anthracene-9,10-diamine
CID 147772175

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(3-methylphenyl)-10-[(3-methylphenyl)-phenylmethyl]-N-phenylanthracen-9-amine?
The IUPAC name of 3-tert-butyl-N-(3-methylphenyl)-10-[(3-methylphenyl)-phenylmethyl]-N-phenylanthracen-9-amine (CID 130458228) is 3-tert-butyl-N-(3-methylphenyl)-10-[(3-methylphenyl)-phenylmethyl]-N-phenylanthracen-9-amine.
What is the SMILES notation for 3-tert-butyl-N-(3-methylphenyl)-10-[(3-methylphenyl)-phenylmethyl]-N-phenylanthracen-9-amine?
The canonical SMILES for 3-tert-butyl-N-(3-methylphenyl)-10-[(3-methylphenyl)-phenylmethyl]-N-phenylanthracen-9-amine is Cc1cccc(C(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3cccc(C)c3)c3ccc(C(C)(C)C)cc23)c1.
What is the InChIKey of 3-tert-butyl-N-(3-methylphenyl)-10-[(3-methylphenyl)-phenylmethyl]-N-phenylanthracen-9-amine?
The InChIKey is UEXUAVPBAIBGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N/c1-31-16-14-20-34(28-31)42(33-18-8-6-9-19-33)43-38-24-12-13-25-39(38)44(40-27-26-35(30-41(40)43)45(3,4)5)46(36-21-10-7-11-22-36)37-23-15-17-32(2)29-37/h6-30,42H,1-5H3.
What are the key properties of 3-tert-butyl-N-(3-methylphenyl)-10-[(3-methylphenyl)-phenylmethyl]-N-phenylanthracen-9-amine?
3-tert-butyl-N-(3-methylphenyl)-10-[(3-methylphenyl)-phenylmethyl]-N-phenylanthracen-9-amine has a molecular weight of 595.83 g/mol, XLogP of 12.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(3-methylphenyl)-10-[(3-methylphenyl)-phenylmethyl]-N-phenylanthracen-9-amine is sourced from PubChem (CID 130458228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).