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

C98H90N12O8 — CID 138981674

IUPAC3,3-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
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1ccc(OCc2cc(COc3ccc(C4C5=C(CC(C)(C)CC5=O)Nc5nc6ccccc6n54)cc3)c(COc3ccc(C4C5=C(CC(C)(C)CC5=O)Nc5nc6ccccc6n54)cc3)cc2COc2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc2)cc1
InChIInChI=1S/C98H90N12O8/c1-95(2)43-71-83(79(111)47-95)87(107-75-21-13-9-17-67(75)99-91(107)103-71)55-25-33-63(34-26-55)115-51-59-41-61(53-117-65-37-29-57(30-38-65)89-85-73(45-97(5,6)49-81(85)113)105-93-101-69-19-11-15-23-77(69)109(89)93)62(54-118-66-39-31-58(32-40-66)90-86-74(46-98(7,8)50-82(86)114)106-94-102-70-20-12-16-24-78(70)110(90)94)42-60(59)52-116-64-35-27-56(28-36-64)88-84-72(44-96(3,4)48-80(84)112)104-92-100-68-18-10-14-22-76(68)108(88)92/h9-42,87-90H,43-54H2,1-8H3,(H,99,103)(H,100,104)(H,101,105)(H,102,106)
InChIKeyQFGLUFLNWZYTLU-UHFFFAOYSA-N
MW1563.87 g/mol
LogP20.03
Rot. Bonds16

About 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

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 (PubChem CID 138981674) has the molecular formula C98H90N12O8 and a molecular weight of 1563.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID138981674
Molecular FormulaC98H90N12O8
Molecular Weight1563.87 g/mol
Exact Mass1562.70
IUPAC Name3,3-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
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1ccc(OCc2cc(COc3ccc(C4C5=C(CC(C)(C)CC5=O)Nc5nc6ccccc6n54)cc3)c(COc3ccc(C4C5=C(CC(C)(C)CC5=O)Nc5nc6ccccc6n54)cc3)cc2COc2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc2)cc1
InChIInChI=1S/C98H90N12O8/c1-95(2)43-71-83(79(111)47-95)87(107-75-21-13-9-17-67(75)99-91(107)103-71)55-25-33-63(34-26-55)115-51-59-41-61(53-117-65-37-29-57(30-38-65)89-85-73(45-97(5,6)49-81(85)113)105-93-101-69-19-11-15-23-77(69)109(89)93)62(54-118-66-39-31-58(32-40-66)90-86-74(46-98(7,8)50-82(86)114)106-94-102-70-20-12-16-24-78(70)110(90)94)42-60(59)52-116-64-35-27-56(28-36-64)88-84-72(44-96(3,4)48-80(84)112)104-92-100-68-18-10-14-22-76(68)108(88)92/h9-42,87-90H,43-54H2,1-8H3,(H,99,103)(H,100,104)(H,101,105)(H,102,106)
InChIKeyQFGLUFLNWZYTLU-UHFFFAOYSA-N
XLogP20.03
TPSA224.60 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001563.87
LogP ≤ 520.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 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 with MolForge

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Related Compounds

12-(4-methoxyphenyl)-3,3-dimethyl-3,4,5,12-tetrahydrobenzimidazo[2,1-b]quinazolin-1(2H)-one
CID 4895010
[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
[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
[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
12-[4-[[3,5-Bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 138981684
[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
12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydrobenzimidazo[2,1-b]quinazolin-1(2H)-one
CID 2967458
2-[3-[2,8-Bis(4-phenylphenyl)dibenzofuran-4-yl]phenyl]-1-phenylbenzimidazole;2-[3-(2,8-ditert-butyldibenzofuran-4-yl)phenyl]-1-phenylbenzimidazole;2-[3-(2,8-dinaphthalen-1-yldibenzofuran-4-yl)phenyl]-1-phenylbenzimidazole;2-[3-[2,8-di(propan-2-yl)dibenzofuran-4-yl]phenyl]-1-phenylbenzimidazole
CID 158065967
4-methoxy-N-[2-[2-(1-methylbenzimidazol-2-yl)acetyl]phenyl]benzamide;bis(N-[2-[2-(1-methylbenzimidazol-2-yl)acetyl]phenyl]benzamide);4-methyl-N-[2-[2-(1-methylbenzimidazol-2-yl)acetyl]phenyl]benzamide
CID 158888472
(3R,12S)-12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 1253013

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1ccc(OCc2cc(COc3ccc(C4C5=C(CC(C)(C)CC5=O)Nc5nc6ccccc6n54)cc3)c(COc3ccc(C4C5=C(CC(C)(C)CC5=O)Nc5nc6ccccc6n54)cc3)cc2COc2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is QFGLUFLNWZYTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H90N12O8/c1-95(2)43-71-83(79(111)47-95)87(107-75-21-13-9-17-67(75)99-91(107)103-71)55-25-33-63(34-26-55)115-51-59-41-61(53-117-65-37-29-57(30-38-65)89-85-73(45-97(5,6)49-81(85)113)105-93-101-69-19-11-15-23-77(69)109(89)93)62(54-118-66-39-31-58(32-40-66)90-86-74(46-98(7,8)50-82(86)114)106-94-102-70-20-12-16-24-78(70)110(90)94)42-60(59)52-116-64-35-27-56(28-36-64)88-84-72(44-96(3,4)48-80(84)112)104-92-100-68-18-10-14-22-76(68)108(88)92/h9-42,87-90H,43-54H2,1-8H3,(H,99,103)(H,100,104)(H,101,105)(H,102,106).
What are the key properties of 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?
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 has a molecular weight of 1563.87 g/mol, XLogP of 20.03, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138981674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).