4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-[4-(dimethylamino)anthracen-1-yl]-5-oxocyclopentane-1,3-diolate

C47H48N2O3-2 — CID 164791469

IUPAC4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-[4-(dimethylamino)anthracen-1-yl]-5-oxocyclopentane-1,3-diolate
SMILESCN(C)c1ccc(C2C([O-])C(=O)C(c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)C2[O-])c2cc3ccccc3cc12
InChIInChI=1S/C47H48N2O3/c1-46(2,3)32-15-21-35(22-16-32)49(36-23-17-33(18-24-36)47(4,5)6)34-19-13-29(14-20-34)41-43(50)42(45(52)44(41)51)37-25-26-40(48(7)8)39-28-31-12-10-9-11-30(31)27-38(37)39/h9-28,41-43,45H,1-8H3/q-2
InChIKeyNXWZRSJUCKHEAH-UHFFFAOYSA-N
MW688.91 g/mol
LogP9.03
Rot. Bonds6

About 4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-[4-(dimethylamino)anthracen-1-yl]-5-oxocyclopentane-1,3-diolate

4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-[4-(dimethylamino)anthracen-1-yl]-5-oxocyclopentane-1,3-diolate (PubChem CID 164791469) has the molecular formula C47H48N2O3-2 and a molecular weight of 688.91 g/mol. Its IUPAC name is 4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-[4-(dimethylamino)anthracen-1-yl]-5-oxocyclopentane-1,3-diolate.

Molecular Properties

Compound Name4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-[4-(dimethylamino)anthracen-1-yl]-5-oxocyclopentane-1,3-diolate
PubChem CID164791469
Molecular FormulaC47H48N2O3-2
Molecular Weight688.91 g/mol
Exact Mass688.37
IUPAC Name4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-[4-(dimethylamino)anthracen-1-yl]-5-oxocyclopentane-1,3-diolate
SMILESCN(C)c1ccc(C2C([O-])C(=O)C(c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)C2[O-])c2cc3ccccc3cc12
InChIInChI=1S/C47H48N2O3/c1-46(2,3)32-15-21-35(22-16-32)49(36-23-17-33(18-24-36)47(4,5)6)34-19-13-29(14-20-34)41-43(50)42(45(52)44(41)51)37-25-26-40(48(7)8)39-28-31-12-10-9-11-30(31)27-38(37)39/h9-28,41-43,45H,1-8H3/q-2
InChIKeyNXWZRSJUCKHEAH-UHFFFAOYSA-N
XLogP9.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.91
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-dione
CID 91429337
2,4-bis[4-[4-(2-methylphenyl)-N-[4-(2-methylphenyl)phenyl]anilino]anthracen-1-yl]cyclobutane-1,3-diolate
CID 164756143
2-[4,10-bis(dimethylamino)anthracen-1-yl]-4-[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diol
CID 155054178
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
CID 146497193
9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine
CID 59133433
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
N-[4-[(E)-2-[4-(4-tert-butyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 89067707
4-tert-butyl-N,N-diphenylaniline
CID 11312667
N-(4-tert-butylphenyl)-8,8,14,14,22,22-hexamethyl-N-naphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 70892844
N-[4-(4-tert-butylphenyl)phenyl]-N-[1-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-11,11-dimethylbenzo[b]fluoren-3-amine
CID 168801947
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 142084157
N-[4-[2-[4-(4-tert-butyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 91122329

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-[4-(dimethylamino)anthracen-1-yl]-5-oxocyclopentane-1,3-diolate?
The IUPAC name of 4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-[4-(dimethylamino)anthracen-1-yl]-5-oxocyclopentane-1,3-diolate (CID 164791469) is 4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-[4-(dimethylamino)anthracen-1-yl]-5-oxocyclopentane-1,3-diolate.
What is the SMILES notation for 4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-[4-(dimethylamino)anthracen-1-yl]-5-oxocyclopentane-1,3-diolate?
The canonical SMILES for 4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-[4-(dimethylamino)anthracen-1-yl]-5-oxocyclopentane-1,3-diolate is CN(C)c1ccc(C2C([O-])C(=O)C(c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)C2[O-])c2cc3ccccc3cc12.
What is the InChIKey of 4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-[4-(dimethylamino)anthracen-1-yl]-5-oxocyclopentane-1,3-diolate?
The InChIKey is NXWZRSJUCKHEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N2O3/c1-46(2,3)32-15-21-35(22-16-32)49(36-23-17-33(18-24-36)47(4,5)6)34-19-13-29(14-20-34)41-43(50)42(45(52)44(41)51)37-25-26-40(48(7)8)39-28-31-12-10-9-11-30(31)27-38(37)39/h9-28,41-43,45H,1-8H3/q-2.
What are the key properties of 4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-[4-(dimethylamino)anthracen-1-yl]-5-oxocyclopentane-1,3-diolate?
4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-[4-(dimethylamino)anthracen-1-yl]-5-oxocyclopentane-1,3-diolate has a molecular weight of 688.91 g/mol, XLogP of 9.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-[4-(dimethylamino)anthracen-1-yl]-5-oxocyclopentane-1,3-diolate is sourced from PubChem (CID 164791469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).