[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

C150H132N18O18 — CID 138981675

IUPAC[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
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1ccc(C(=O)OCc2c(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)c(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)c2COC(=O)c2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc2)cc1
InChIInChI=1S/C150H132N18O18/c1-145(2)61-103-121(115(169)67-145)127(163-109-31-19-13-25-97(109)151-139(163)157-103)79-37-49-85(50-38-79)133(175)181-73-91-92(74-182-134(176)86-51-39-80(40-52-86)128-122-104(62-146(3,4)68-116(122)170)158-140-152-98-26-14-20-32-110(98)164(128)140)94(76-184-136(178)88-55-43-82(44-56-88)130-124-106(64-148(7,8)70-118(124)172)160-142-154-100-28-16-22-34-112(100)166(130)142)96(78-186-138(180)90-59-47-84(48-60-90)132-126-108(66-150(11,12)72-120(126)174)162-144-156-102-30-18-24-36-114(102)168(132)144)95(77-185-137(179)89-57-45-83(46-58-89)131-125-107(65-149(9,10)71-119(125)173)161-143-155-101-29-17-23-35-113(101)167(131)143)93(91)75-183-135(177)87-53-41-81(42-54-87)129-123-105(63-147(5,6)69-117(123)171)159-141-153-99-27-15-21-33-111(99)165(129)141/h13-60,127-132H,61-78H2,1-12H3,(H,151,157)(H,152,158)(H,153,159)(H,154,160)(H,155,161)(H,156,162)
InChIKeyCZEKHWUZTLUKSK-UHFFFAOYSA-N
MW2474.81 g/mol
LogP27.88
Rot. Bonds24

About [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

[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 (PubChem CID 138981675) has the molecular formula C150H132N18O18 and a molecular weight of 2474.81 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID138981675
Molecular FormulaC150H132N18O18
Molecular Weight2474.81 g/mol
Exact Mass2473.00
IUPAC Name[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
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1ccc(C(=O)OCc2c(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)c(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)c2COC(=O)c2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc2)cc1
InChIInChI=1S/C150H132N18O18/c1-145(2)61-103-121(115(169)67-145)127(163-109-31-19-13-25-97(109)151-139(163)157-103)79-37-49-85(50-38-79)133(175)181-73-91-92(74-182-134(176)86-51-39-80(40-52-86)128-122-104(62-146(3,4)68-116(122)170)158-140-152-98-26-14-20-32-110(98)164(128)140)94(76-184-136(178)88-55-43-82(44-56-88)130-124-106(64-148(7,8)70-118(124)172)160-142-154-100-28-16-22-34-112(100)166(130)142)96(78-186-138(180)90-59-47-84(48-60-90)132-126-108(66-150(11,12)72-120(126)174)162-144-156-102-30-18-24-36-114(102)168(132)144)95(77-185-137(179)89-57-45-83(46-58-89)131-125-107(65-149(9,10)71-119(125)173)161-143-155-101-29-17-23-35-113(101)167(131)143)93(91)75-183-135(177)87-53-41-81(42-54-87)129-123-105(63-147(5,6)69-117(123)171)159-141-153-99-27-15-21-33-111(99)165(129)141/h13-60,127-132H,61-78H2,1-12H3,(H,151,157)(H,152,158)(H,153,159)(H,154,160)(H,155,161)(H,156,162)
InChIKeyCZEKHWUZTLUKSK-UHFFFAOYSA-N
XLogP27.88
TPSA439.32 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds24
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002474.81
LogP ≤ 527.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze [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 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
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
[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
Hexakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,3,4,5,6-hexamethanidylbenzene;hexakis(yttrium)
CID 138981682
[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
[1-[3-[6-[3,5-Bis[2-[phenyl(prop-2-enoyloxy)methyl]benzimidazol-1-yl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-5-[2-(prop-2-enoyloxymethyl)benzimidazol-1-yl]phenyl]-3a,7a-dihydrobenzimidazol-2-yl]methyl propanoate
CID 146221502
2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid;methyl 2-ethoxy-3-[[4-[2-(C-ethoxycarbonimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;methyl 2-ethoxy-3-[[4-[2-(C-ethoxy-N-methoxycarbonylcarbonimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 157779789
(13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid;methane;methyl (13S)-17-(benzimidazol-1-yl)-16-formyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate;methyl (13S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate
CID 158024162
(3S)-1'-(1H-benzimidazol-2-yl)-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;methyl (7S)-1'-(1H-benzimidazol-2-yl)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;sulfane
CID 158341496
Bis(1-[2-[10-[[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]amino]decanoyl]phenyl]pentyl acetate);molecular iodine;triiodide;hydrochloride
CID 159162570
1'-(1H-benzimidazol-2-ylmethyl)-N-hydroxyspiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;methyl 1'-(1H-benzimidazol-2-ylmethyl)spiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxylate;methyl 2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxylate;methyl spiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxylate
CID 159447030

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1ccc(C(=O)OCc2c(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)c(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)c2COC(=O)c2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is CZEKHWUZTLUKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C150H132N18O18/c1-145(2)61-103-121(115(169)67-145)127(163-109-31-19-13-25-97(109)151-139(163)157-103)79-37-49-85(50-38-79)133(175)181-73-91-92(74-182-134(176)86-51-39-80(40-52-86)128-122-104(62-146(3,4)68-116(122)170)158-140-152-98-26-14-20-32-110(98)164(128)140)94(76-184-136(178)88-55-43-82(44-56-88)130-124-106(64-148(7,8)70-118(124)172)160-142-154-100-28-16-22-34-112(100)166(130)142)96(78-186-138(180)90-59-47-84(48-60-90)132-126-108(66-150(11,12)72-120(126)174)162-144-156-102-30-18-24-36-114(102)168(132)144)95(77-185-137(179)89-57-45-83(46-58-89)131-125-107(65-149(9,10)71-119(125)173)161-143-155-101-29-17-23-35-113(101)167(131)143)93(91)75-183-135(177)87-53-41-81(42-54-87)129-123-105(63-147(5,6)69-117(123)171)159-141-153-99-27-15-21-33-111(99)165(129)141/h13-60,127-132H,61-78H2,1-12H3,(H,151,157)(H,152,158)(H,153,159)(H,154,160)(H,155,161)(H,156,162).
What are the key properties of [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?
[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 has a molecular weight of 2474.81 g/mol, XLogP of 27.88, 24 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 138981675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).