2-methoxy-4-(N-[4-(N-[4-[4-(N-[4-(N-(3-methoxy-4-sulfophenyl)anilino)phenyl]anilino)phenyl]phenyl]anilino)phenyl]anilino)benzenesulfonic acid

C62H50N4O8S2 — CID 90380756

About 2-methoxy-4-(N-[4-(N-[4-[4-(N-[4-(N-(3-methoxy-4-sulfophenyl)anilino)phenyl]anilino)phenyl]phenyl]anilino)phenyl]anilino)benzenesulfonic acid

2-methoxy-4-(N-[4-(N-[4-[4-(N-[4-(N-(3-methoxy-4-sulfophenyl)anilino)phenyl]anilino)phenyl]phenyl]anilino)phenyl]anilino)benzenesulfonic acid (PubChem CID 90380756) has the molecular formula C62H50N4O8S2 and a molecular weight of 1043.24 g/mol. Its IUPAC name is 2-methoxy-4-(N-[4-(N-[4-[4-(N-[4-(N-(3-methoxy-4-sulfophenyl)anilino)phenyl]anilino)phenyl]phenyl]anilino)phenyl]anilino)benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-methoxy-4-(N-[4-(N-[4-[4-(N-[4-(N-(3-methoxy-4-sulfophenyl)anilino)phenyl]anilino)phenyl]phenyl]anilino)phenyl]anilino)benzenesulfonic acid
• PubChem CID: 90380756
• Molecular Formula: C62H50N4O8S2
• Molecular Weight: 1043.24 g/mol
• Exact Mass: 1042.31
• IUPAC Name: 2-methoxy-4-(N-[4-(N-[4-[4-(N-[4-(N-(3-methoxy-4-sulfophenyl)anilino)phenyl]anilino)phenyl]phenyl]anilino)phenyl]anilino)benzenesulfonic acid
• SMILES: COc1cc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(N(c6ccccc6)c6ccc(S(=O)(=O)O)c(OC)c6)cc5)cc4)cc3)cc2)ccc1S(=O)(=O)O
• InChI: InChI=1S/C62H50N4O8S2/c1-73-59-43-57(39-41-61(59)75(67,68)69)65(49-19-11-5-12-20-49)55-35-31-53(32-36-55)63(47-15-7-3-8-16-47)51-27-23-45(24-28-51)46-25-29-52(30-26-46)64(48-17-9-4-10-18-48)54-33-37-56(38-34-54)66(50-21-13-6-14-22-50)58-40-42-62(76(70,71)72)60(44-58)74-2/h3-44H,1-2H3,(H,67,68,69)(H,70,71,72)
• InChIKey: JBOFHZORCZCJAR-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 140.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.24
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(N-[4-(N-[4-[4-(N-[4-(N-(3-methoxy-4-sulfophenyl)anilino)phenyl]anilino)phenyl]phenyl]anilino)phenyl]anilino)benzenesulfonic acid?

The IUPAC name of 2-methoxy-4-(N-[4-(N-[4-[4-(N-[4-(N-(3-methoxy-4-sulfophenyl)anilino)phenyl]anilino)phenyl]phenyl]anilino)phenyl]anilino)benzenesulfonic acid (CID 90380756) is 2-methoxy-4-(N-[4-(N-[4-[4-(N-[4-(N-(3-methoxy-4-sulfophenyl)anilino)phenyl]anilino)phenyl]phenyl]anilino)phenyl]anilino)benzenesulfonic acid.

What is the SMILES notation for 2-methoxy-4-(N-[4-(N-[4-[4-(N-[4-(N-(3-methoxy-4-sulfophenyl)anilino)phenyl]anilino)phenyl]phenyl]anilino)phenyl]anilino)benzenesulfonic acid?

The canonical SMILES for 2-methoxy-4-(N-[4-(N-[4-[4-(N-[4-(N-(3-methoxy-4-sulfophenyl)anilino)phenyl]anilino)phenyl]phenyl]anilino)phenyl]anilino)benzenesulfonic acid is COc1cc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(N(c6ccccc6)c6ccc(S(=O)(=O)O)c(OC)c6)cc5)cc4)cc3)cc2)ccc1S(=O)(=O)O.

What is the InChIKey of 2-methoxy-4-(N-[4-(N-[4-[4-(N-[4-(N-(3-methoxy-4-sulfophenyl)anilino)phenyl]anilino)phenyl]phenyl]anilino)phenyl]anilino)benzenesulfonic acid?

The InChIKey is JBOFHZORCZCJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50N4O8S2/c1-73-59-43-57(39-41-61(59)75(67,68)69)65(49-19-11-5-12-20-49)55-35-31-53(32-36-55)63(47-15-7-3-8-16-47)51-27-23-45(24-28-51)46-25-29-52(30-26-46)64(48-17-9-4-10-18-48)54-33-37-56(38-34-54)66(50-21-13-6-14-22-50)58-40-42-62(76(70,71)72)60(44-58)74-2/h3-44H,1-2H3,(H,67,68,69)(H,70,71,72).

What are the key properties of 2-methoxy-4-(N-[4-(N-[4-[4-(N-[4-(N-(3-methoxy-4-sulfophenyl)anilino)phenyl]anilino)phenyl]phenyl]anilino)phenyl]anilino)benzenesulfonic acid?

2-methoxy-4-(N-[4-(N-[4-[4-(N-[4-(N-(3-methoxy-4-sulfophenyl)anilino)phenyl]anilino)phenyl]phenyl]anilino)phenyl]anilino)benzenesulfonic acid has a molecular weight of 1043.24 g/mol, XLogP of 15.74, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-4-(N-[4-(N-[4-[4-(N-[4-(N-(3-methoxy-4-sulfophenyl)anilino)phenyl]anilino)phenyl]phenyl]anilino)phenyl]anilino)benzenesulfonic acid is sourced from PubChem (CID 90380756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).