1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione

C44H45NO4S — CID 177280290

About 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione

1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione (PubChem CID 177280290) has the molecular formula C44H45NO4S and a molecular weight of 683.91 g/mol. Its IUPAC name is 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione.

Molecular Properties

• Compound Name: 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione
• PubChem CID: 177280290
• Molecular Formula: C44H45NO4S
• Molecular Weight: 683.91 g/mol
• Exact Mass: 683.31
• IUPAC Name: 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione
• SMILES: CCCCCCCOc1ccc(Nc2cccc3c2C(=O)c2cccc(Sc4ccc(OCc5ccc(C(C)(C)C)cc5)cc4)c2C3=O)cc1
• InChI: InChI=1S/C44H45NO4S/c1-5-6-7-8-9-28-48-33-22-20-32(21-23-33)45-38-14-10-12-36-40(38)42(46)37-13-11-15-39(41(37)43(36)47)50-35-26-24-34(25-27-35)49-29-30-16-18-31(19-17-30)44(2,3)4/h10-27,45H,5-9,28-29H2,1-4H3
• InChIKey: VWIKGLPFFXEMQP-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.91
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione?

The IUPAC name of 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione (CID 177280290) is 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione.

What is the SMILES notation for 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione?

The canonical SMILES for 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione is CCCCCCCOc1ccc(Nc2cccc3c2C(=O)c2cccc(Sc4ccc(OCc5ccc(C(C)(C)C)cc5)cc4)c2C3=O)cc1.

What is the InChIKey of 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione?

The InChIKey is VWIKGLPFFXEMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45NO4S/c1-5-6-7-8-9-28-48-33-22-20-32(21-23-33)45-38-14-10-12-36-40(38)42(46)37-13-11-15-39(41(37)43(36)47)50-35-26-24-34(25-27-35)49-29-30-16-18-31(19-17-30)44(2,3)4/h10-27,45H,5-9,28-29H2,1-4H3.

What are the key properties of 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione?

1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione has a molecular weight of 683.91 g/mol, XLogP of 11.58, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione is sourced from PubChem (CID 177280290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).