[2,4,5-tris[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate

C102H90N12O12 — CID 138981673

About [2,4,5-tris[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate

[2,4,5-tris[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate (PubChem CID 138981673) has the molecular formula C102H90N12O12 and a molecular weight of 1675.91 g/mol. Its IUPAC name is [2,4,5-tris[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate.

Molecular Properties

• Compound Name: [2,4,5-tris[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate
• PubChem CID: 138981673
• Molecular Formula: C102H90N12O12
• Molecular Weight: 1675.91 g/mol
• Exact Mass: 1674.68
• IUPAC Name: [2,4,5-tris[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1ccc(C(=O)OCc2cc(COC(=O)c3ccc(C4C5=C(CC(C)(C)CC5=O)Nc5nc6ccccc6n54)cc3)c(COC(=O)c3ccc(C4C5=C(CC(C)(C)CC5=O)Nc5nc6ccccc6n54)cc3)cc2COC(=O)c2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc2)cc1
• InChI: InChI=1S/C102H90N12O12/c1-99(2)43-71-83(79(115)47-99)87(111-75-21-13-9-17-67(75)103-95(111)107-71)55-25-33-59(34-26-55)91(119)123-51-63-41-65(53-125-93(121)61-37-29-57(30-38-61)89-85-73(45-101(5,6)49-81(85)117)109-97-105-69-19-11-15-23-77(69)113(89)97)66(54-126-94(122)62-39-31-58(32-40-62)90-86-74(46-102(7,8)50-82(86)118)110-98-106-70-20-12-16-24-78(70)114(90)98)42-64(63)52-124-92(120)60-35-27-56(28-36-60)88-84-72(44-100(3,4)48-80(84)116)108-96-104-68-18-10-14-22-76(68)112(88)96/h9-42,87-90H,43-54H2,1-8H3,(H,103,107)(H,104,108)(H,105,109)(H,106,110)
• InChIKey: FLBMMXIULCWESI-UHFFFAOYSA-N
• XLogP: 19.15
• TPSA: 292.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1675.91
LogP ≤ 5	19.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,4,5-tris[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate?

The IUPAC name of [2,4,5-tris[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate (CID 138981673) is [2,4,5-tris[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate.

What is the SMILES notation for [2,4,5-tris[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate?

The canonical SMILES for [2,4,5-tris[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate is CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1ccc(C(=O)OCc2cc(COC(=O)c3ccc(C4C5=C(CC(C)(C)CC5=O)Nc5nc6ccccc6n54)cc3)c(COC(=O)c3ccc(C4C5=C(CC(C)(C)CC5=O)Nc5nc6ccccc6n54)cc3)cc2COC(=O)c2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc2)cc1.

What is the InChIKey of [2,4,5-tris[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate?

The InChIKey is FLBMMXIULCWESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H90N12O12/c1-99(2)43-71-83(79(115)47-99)87(111-75-21-13-9-17-67(75)103-95(111)107-71)55-25-33-59(34-26-55)91(119)123-51-63-41-65(53-125-93(121)61-37-29-57(30-38-61)89-85-73(45-101(5,6)49-81(85)117)109-97-105-69-19-11-15-23-77(69)113(89)97)66(54-126-94(122)62-39-31-58(32-40-62)90-86-74(46-102(7,8)50-82(86)118)110-98-106-70-20-12-16-24-78(70)114(90)98)42-64(63)52-124-92(120)60-35-27-56(28-36-60)88-84-72(44-100(3,4)48-80(84)116)108-96-104-68-18-10-14-22-76(68)112(88)96/h9-42,87-90H,43-54H2,1-8H3,(H,103,107)(H,104,108)(H,105,109)(H,106,110).

What are the key properties of [2,4,5-tris[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate?

[2,4,5-tris[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate has a molecular weight of 1675.91 g/mol, XLogP of 19.15, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4,5-tris[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate is sourced from PubChem (CID 138981673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).