2,6-bis[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anthracene-9,10-dione

C132H132N4O4 — CID 157366555

IUPAC2,6-bis[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anthracene-9,10-dione
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc4c(c3)C(=O)c3ccc(-c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5)cc3C4=O)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(N(c2ccc(-c3ccc4c(c3)C(=O)c3ccc(-c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5)cc3C4=O)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/2C66H66N2O2/c2*1-63(2,3)47-19-31-53(32-20-47)67(54-33-21-48(22-34-54)64(4,5)6)51-27-13-43(14-28-51)45-17-39-57-59(41-45)61(69)58-40-18-46(42-60(58)62(57)70)44-15-29-52(30-16-44)68(55-35-23-49(24-36-55)65(7,8)9)56-37-25-50(26-38-56)66(10,11)12/h2*13-42H,1-12H3
InChIKeyBJGDFTMCJPSZHX-UHFFFAOYSA-N
MW1838.53 g/mol
LogP35.85
Rot. Bonds16

About 2,6-bis[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anthracene-9,10-dione

2,6-bis[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anthracene-9,10-dione (PubChem CID 157366555) has the molecular formula C132H132N4O4 and a molecular weight of 1838.53 g/mol. Its IUPAC name is 2,6-bis[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2,6-bis[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anthracene-9,10-dione
PubChem CID157366555
Molecular FormulaC132H132N4O4
Molecular Weight1838.53 g/mol
Exact Mass1837.02
IUPAC Name2,6-bis[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anthracene-9,10-dione
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc4c(c3)C(=O)c3ccc(-c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5)cc3C4=O)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(N(c2ccc(-c3ccc4c(c3)C(=O)c3ccc(-c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5)cc3C4=O)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/2C66H66N2O2/c2*1-63(2,3)47-19-31-53(32-20-47)67(54-33-21-48(22-34-54)64(4,5)6)51-27-13-43(14-28-51)45-17-39-57-59(41-45)61(69)58-40-18-46(42-60(58)62(57)70)44-15-29-52(30-16-44)68(55-35-23-49(24-36-55)65(7,8)9)56-37-25-50(26-38-56)66(10,11)12/h2*13-42H,1-12H3
InChIKeyBJGDFTMCJPSZHX-UHFFFAOYSA-N
XLogP35.85
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001838.53
LogP ≤ 535.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(N-phenylanilino)phenyl]tetracene-5,12-dione
CID 155243858
N-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]-4-methylaniline
CID 134425789
2,3-bis(4-tert-butylphenyl)anthracene-9,10-dione
CID 135067467
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 134368456
N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4-ethylphenyl)aniline
CID 59863422
5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-oxofluoren-2-yl]thiophene-2-carbaldehyde
CID 89392584
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine
CID 90097412
17-(4-tert-butylphenyl)-N,N-bis(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032564
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
2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-one
CID 171056031
N-[4-[2-(4-tert-butylphenyl)phenyl]phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline;N-[4-(2,3-diphenylphenyl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-phenylaniline;N-[4-[2-(2-methylphenyl)phenyl]phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 158908130
10-methylidene-3,6-bis(4-phenyl-N-(4-phenylphenyl)anilino)anthracen-9-one
CID 134445098

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anthracene-9,10-dione?
The IUPAC name of 2,6-bis[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anthracene-9,10-dione (CID 157366555) is 2,6-bis[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anthracene-9,10-dione.
What is the SMILES notation for 2,6-bis[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anthracene-9,10-dione?
The canonical SMILES for 2,6-bis[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anthracene-9,10-dione is CC(C)(C)c1ccc(N(c2ccc(-c3ccc4c(c3)C(=O)c3ccc(-c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5)cc3C4=O)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(N(c2ccc(-c3ccc4c(c3)C(=O)c3ccc(-c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5)cc3C4=O)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2,6-bis[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anthracene-9,10-dione?
The InChIKey is BJGDFTMCJPSZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C66H66N2O2/c2*1-63(2,3)47-19-31-53(32-20-47)67(54-33-21-48(22-34-54)64(4,5)6)51-27-13-43(14-28-51)45-17-39-57-59(41-45)61(69)58-40-18-46(42-60(58)62(57)70)44-15-29-52(30-16-44)68(55-35-23-49(24-36-55)65(7,8)9)56-37-25-50(26-38-56)66(10,11)12/h2*13-42H,1-12H3.
What are the key properties of 2,6-bis[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anthracene-9,10-dione?
2,6-bis[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anthracene-9,10-dione has a molecular weight of 1838.53 g/mol, XLogP of 35.85, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anthracene-9,10-dione is sourced from PubChem (CID 157366555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).