6-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-2-N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-9,10-dioxoanthracene-2,6-disulfonamide

C50H57N4O11PS2 — CID 102325768

About 6-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-2-N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-9,10-dioxoanthracene-2,6-disulfonamide

6-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-2-N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-9,10-dioxoanthracene-2,6-disulfonamide (PubChem CID 102325768) has the molecular formula C50H57N4O11PS2 and a molecular weight of 985.13 g/mol. Its IUPAC name is 6-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-2-N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-9,10-dioxoanthracene-2,6-disulfonamide.

Molecular Properties

• Compound Name: 6-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-2-N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-9,10-dioxoanthracene-2,6-disulfonamide
• PubChem CID: 102325768
• Molecular Formula: C50H57N4O11PS2
• Molecular Weight: 985.13 g/mol
• Exact Mass: 984.32
• IUPAC Name: 6-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-2-N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-9,10-dioxoanthracene-2,6-disulfonamide
• SMILES: COc1ccc(C(OCCCNS(=O)(=O)c2ccc3c(c2)C(=O)c2ccc(S(=O)(=O)NCCCOP(OCCC#N)N(C(C)C)C(C)C)cc2C3=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C50H57N4O11PS2/c1-35(2)54(36(3)4)66(64-31-10-27-51)65-32-12-29-53-68(59,60)43-24-26-45-47(34-43)49(56)44-25-23-42(33-46(44)48(45)55)67(57,58)52-28-11-30-63-50(37-13-8-7-9-14-37,38-15-19-40(61-5)20-16-38)39-17-21-41(62-6)22-18-39/h7-9,13-26,33-36,52-53H,10-12,28-32H2,1-6H3
• InChIKey: AKYIRICWQADZRZ-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 199.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.13
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-2-N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-9,10-dioxoanthracene-2,6-disulfonamide?

The IUPAC name of 6-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-2-N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-9,10-dioxoanthracene-2,6-disulfonamide (CID 102325768) is 6-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-2-N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-9,10-dioxoanthracene-2,6-disulfonamide.

What is the SMILES notation for 6-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-2-N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-9,10-dioxoanthracene-2,6-disulfonamide?

The canonical SMILES for 6-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-2-N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-9,10-dioxoanthracene-2,6-disulfonamide is COc1ccc(C(OCCCNS(=O)(=O)c2ccc3c(c2)C(=O)c2ccc(S(=O)(=O)NCCCOP(OCCC#N)N(C(C)C)C(C)C)cc2C3=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 6-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-2-N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-9,10-dioxoanthracene-2,6-disulfonamide?

The InChIKey is AKYIRICWQADZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57N4O11PS2/c1-35(2)54(36(3)4)66(64-31-10-27-51)65-32-12-29-53-68(59,60)43-24-26-45-47(34-43)49(56)44-25-23-42(33-46(44)48(45)55)67(57,58)52-28-11-30-63-50(37-13-8-7-9-14-37,38-15-19-40(61-5)20-16-38)39-17-21-41(62-6)22-18-39/h7-9,13-26,33-36,52-53H,10-12,28-32H2,1-6H3.

What are the key properties of 6-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-2-N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-9,10-dioxoanthracene-2,6-disulfonamide?

6-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-2-N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-9,10-dioxoanthracene-2,6-disulfonamide has a molecular weight of 985.13 g/mol, XLogP of 8.12, 25 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-2-N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-9,10-dioxoanthracene-2,6-disulfonamide is sourced from PubChem (CID 102325768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).