[4-[1-[4-[4-[10-[[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyloxyphenyl]methyl]anthracen-9-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] [4-(4-methoxy-3-methylphenyl)-2-methylphenyl] carbonate

C73H57NO12 — CID 169303379

About [4-[1-[4-[4-[10-[[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyloxyphenyl]methyl]anthracen-9-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] [4-(4-methoxy-3-methylphenyl)-2-methylphenyl] carbonate

[4-[1-[4-[4-[10-[[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyloxyphenyl]methyl]anthracen-9-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] [4-(4-methoxy-3-methylphenyl)-2-methylphenyl] carbonate (PubChem CID 169303379) has the molecular formula C73H57NO12 and a molecular weight of 1140.25 g/mol. Its IUPAC name is [4-[1-[4-[4-[10-[[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyloxyphenyl]methyl]anthracen-9-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] [4-(4-methoxy-3-methylphenyl)-2-methylphenyl] carbonate.

Molecular Properties

• Compound Name: [4-[1-[4-[4-[10-[[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyloxyphenyl]methyl]anthracen-9-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] [4-(4-methoxy-3-methylphenyl)-2-methylphenyl] carbonate
• PubChem CID: 169303379
• Molecular Formula: C73H57NO12
• Molecular Weight: 1140.25 g/mol
• Exact Mass: 1139.39
• IUPAC Name: [4-[1-[4-[4-[10-[[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyloxyphenyl]methyl]anthracen-9-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] [4-(4-methoxy-3-methylphenyl)-2-methylphenyl] carbonate
• SMILES: COc1ccc(-c2ccc(OC(=O)Oc3ccc(C4(c5ccc(OC(=O)Oc6ccc(-c7c8ccccc8c(Cc8ccc(OC(=O)Oc9ccc(N%10C(=O)C=CC%10=O)cc9)cc8)c8ccccc78)cc6)cc5)CCCCC4)cc3)c(C)c2)cc1C
• InChI: InChI=1S/C73H57NO12/c1-46-43-50(19-37-65(46)80-3)51-20-38-66(47(2)44-51)86-72(79)85-58-33-23-53(24-34-58)73(41-9-4-10-42-73)52-21-31-57(32-22-52)83-71(78)82-56-29-17-49(18-30-56)69-62-13-7-5-11-60(62)64(61-12-6-8-14-63(61)69)45-48-15-27-55(28-16-48)81-70(77)84-59-35-25-54(26-36-59)74-67(75)39-40-68(74)76/h5-8,11-40,43-44H,4,9-10,41-42,45H2,1-3H3
• InChIKey: NFWGGIUXXRTZNP-UHFFFAOYSA-N
• XLogP: 16.96
• TPSA: 153.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.25
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[4-[10-[[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyloxyphenyl]methyl]anthracen-9-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] [4-(4-methoxy-3-methylphenyl)-2-methylphenyl] carbonate?

The IUPAC name of [4-[1-[4-[4-[10-[[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyloxyphenyl]methyl]anthracen-9-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] [4-(4-methoxy-3-methylphenyl)-2-methylphenyl] carbonate (CID 169303379) is [4-[1-[4-[4-[10-[[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyloxyphenyl]methyl]anthracen-9-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] [4-(4-methoxy-3-methylphenyl)-2-methylphenyl] carbonate.

What is the SMILES notation for [4-[1-[4-[4-[10-[[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyloxyphenyl]methyl]anthracen-9-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] [4-(4-methoxy-3-methylphenyl)-2-methylphenyl] carbonate?

The canonical SMILES for [4-[1-[4-[4-[10-[[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyloxyphenyl]methyl]anthracen-9-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] [4-(4-methoxy-3-methylphenyl)-2-methylphenyl] carbonate is COc1ccc(-c2ccc(OC(=O)Oc3ccc(C4(c5ccc(OC(=O)Oc6ccc(-c7c8ccccc8c(Cc8ccc(OC(=O)Oc9ccc(N%10C(=O)C=CC%10=O)cc9)cc8)c8ccccc78)cc6)cc5)CCCCC4)cc3)c(C)c2)cc1C.

What is the InChIKey of [4-[1-[4-[4-[10-[[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyloxyphenyl]methyl]anthracen-9-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] [4-(4-methoxy-3-methylphenyl)-2-methylphenyl] carbonate?

The InChIKey is NFWGGIUXXRTZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H57NO12/c1-46-43-50(19-37-65(46)80-3)51-20-38-66(47(2)44-51)86-72(79)85-58-33-23-53(24-34-58)73(41-9-4-10-42-73)52-21-31-57(32-22-52)83-71(78)82-56-29-17-49(18-30-56)69-62-13-7-5-11-60(62)64(61-12-6-8-14-63(61)69)45-48-15-27-55(28-16-48)81-70(77)84-59-35-25-54(26-36-59)74-67(75)39-40-68(74)76/h5-8,11-40,43-44H,4,9-10,41-42,45H2,1-3H3.

What are the key properties of [4-[1-[4-[4-[10-[[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyloxyphenyl]methyl]anthracen-9-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] [4-(4-methoxy-3-methylphenyl)-2-methylphenyl] carbonate?

[4-[1-[4-[4-[10-[[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyloxyphenyl]methyl]anthracen-9-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] [4-(4-methoxy-3-methylphenyl)-2-methylphenyl] carbonate has a molecular weight of 1140.25 g/mol, XLogP of 16.96, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[4-[4-[10-[[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyloxyphenyl]methyl]anthracen-9-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] [4-(4-methoxy-3-methylphenyl)-2-methylphenyl] carbonate is sourced from PubChem (CID 169303379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).