[3-[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxy-2,2-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]propyl] 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate

C97H88N12O12 — CID 138981678

IUPAC[3-[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxy-2,2-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]propyl] 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1ccc(C(=O)OCC(COC(=O)c2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc2)(COC(=O)c2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc2)COC(=O)c2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc2)cc1
InChIInChI=1S/C97H88N12O12/c1-93(2)41-65-77(73(110)45-93)81(106-69-21-13-9-17-61(69)98-89(106)102-65)53-25-33-57(34-26-53)85(114)118-49-97(50-119-86(115)58-35-27-54(28-36-58)82-78-66(42-94(3,4)46-74(78)111)103-90-99-62-18-10-14-22-70(62)107(82)90,51-120-87(116)59-37-29-55(30-38-59)83-79-67(43-95(5,6)47-75(79)112)104-91-100-63-19-11-15-23-71(63)108(83)91)52-121-88(117)60-39-31-56(32-40-60)84-80-68(44-96(7,8)48-76(80)113)105-92-101-64-20-12-16-24-72(64)109(84)92/h9-40,81-84H,41-52H2,1-8H3,(H,98,102)(H,99,103)(H,100,104)(H,101,105)
InChIKeyKPENOCSCNBLVNT-UHFFFAOYSA-N
MW1613.84 g/mol
LogP17.43
Rot. Bonds16

About [3-[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxy-2,2-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]propyl] 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate

[3-[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxy-2,2-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]propyl] 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate (PubChem CID 138981678) has the molecular formula C97H88N12O12 and a molecular weight of 1613.84 g/mol. Its IUPAC name is [3-[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxy-2,2-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]propyl] 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate.

Molecular Properties

Compound Name[3-[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxy-2,2-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]propyl] 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate
PubChem CID138981678
Molecular FormulaC97H88N12O12
Molecular Weight1613.84 g/mol
Exact Mass1612.66
IUPAC Name[3-[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxy-2,2-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]propyl] 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1ccc(C(=O)OCC(COC(=O)c2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc2)(COC(=O)c2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc2)COC(=O)c2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc2)cc1
InChIInChI=1S/C97H88N12O12/c1-93(2)41-65-77(73(110)45-93)81(106-69-21-13-9-17-61(69)98-89(106)102-65)53-25-33-57(34-26-53)85(114)118-49-97(50-119-86(115)58-35-27-54(28-36-58)82-78-66(42-94(3,4)46-74(78)111)103-90-99-62-18-10-14-22-70(62)107(82)90,51-120-87(116)59-37-29-55(30-38-59)83-79-67(43-95(5,6)47-75(79)112)104-91-100-63-19-11-15-23-71(63)108(83)91)52-121-88(117)60-39-31-56(32-40-60)84-80-68(44-96(7,8)48-76(80)113)105-92-101-64-20-12-16-24-72(64)109(84)92/h9-40,81-84H,41-52H2,1-8H3,(H,98,102)(H,99,103)(H,100,104)(H,101,105)
InChIKeyKPENOCSCNBLVNT-UHFFFAOYSA-N
XLogP17.43
TPSA292.88 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001613.84
LogP ≤ 517.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [3-[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxy-2,2-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]propyl] 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate with MolForge

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Related Compounds

[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
3,3-Dimethyl-12-[4-[[2,4,5-tris[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 138981674
[2,3,4,5,6-Pentakis[[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 138981675
3,3-Dimethyl-12-[4-[[2,3,4,5,6-pentakis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 138981676
12-[4-[3-[4-(3,3-Dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)phenoxy]-2,2-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)phenoxy]methyl]propoxy]phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 138981677
4-(3,3-Dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoic acid
CID 138981685
[3,5-Bis[[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 138981686
Terephthalic acid-2,2'-dimethyl-1,1'-(butane-1,4-diyl)dibenzimidazole (2/3)
CID 139074557
CID 139082410
CID 139082410
Methyl 2-ethoxy-1-{4-[2-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]benzyl}-1H-1,3-benzodiazole-7-carboxylate ethyl acetate hemisolvate
CID 139087202
(1,3-Ph2acac)Co(II), 4-[(2-MeBenzIm)methyl]PhCONH2 (THF)
CID 139126668
(1,3-Ph2acac)Ni(II), 4-[(2-MeBenzIm)methyl]PhCONH2 (THF)2
CID 139126669

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxy-2,2-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]propyl] 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate?
The IUPAC name of [3-[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxy-2,2-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]propyl] 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate (CID 138981678) is [3-[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxy-2,2-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]propyl] 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate.
What is the SMILES notation for [3-[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxy-2,2-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]propyl] 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate?
The canonical SMILES for [3-[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxy-2,2-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]propyl] 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)OCC(COC(=O)c2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc2)(COC(=O)c2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc2)COC(=O)c2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc2)cc1.
What is the InChIKey of [3-[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxy-2,2-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]propyl] 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate?
The InChIKey is KPENOCSCNBLVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H88N12O12/c1-93(2)41-65-77(73(110)45-93)81(106-69-21-13-9-17-61(69)98-89(106)102-65)53-25-33-57(34-26-53)85(114)118-49-97(50-119-86(115)58-35-27-54(28-36-58)82-78-66(42-94(3,4)46-74(78)111)103-90-99-62-18-10-14-22-70(62)107(82)90,51-120-87(116)59-37-29-55(30-38-59)83-79-67(43-95(5,6)47-75(79)112)104-91-100-63-19-11-15-23-71(63)108(83)91)52-121-88(117)60-39-31-56(32-40-60)84-80-68(44-96(7,8)48-76(80)113)105-92-101-64-20-12-16-24-72(64)109(84)92/h9-40,81-84H,41-52H2,1-8H3,(H,98,102)(H,99,103)(H,100,104)(H,101,105).
What are the key properties of [3-[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxy-2,2-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]propyl] 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate?
[3-[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxy-2,2-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]propyl] 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate has a molecular weight of 1613.84 g/mol, XLogP of 17.43, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxy-2,2-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]propyl] 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate is sourced from PubChem (CID 138981678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).