6-methyl-2-[4-[2,4,5-tris[4-(6-methyl-1,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3,6-bis[4-(2-methyl-3,7-dihydropyrrolo[3,2-f]benzimidazol-6-yl)phenyl]phenyl]phenyl]-1,5-dihydroimidazo[4,5-f]benzimidazole;1,2,4,5-tetramethylbenzene;4-[2,3,6-tris(4-carboxyphenyl)-4,5-bis(4-formyloxyphenyl)phenyl]benzoic acid

C156H112N22O12 — CID 164965527

IUPAC6-methyl-2-[4-[2,4,5-tris[4-(6-methyl-1,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3,6-bis[4-(2-methyl-3,7-dihydropyrrolo[3,2-f]benzimidazol-6-yl)phenyl]phenyl]phenyl]-1,5-dihydroimidazo[4,5-f]benzimidazole;1,2,4,5-tetramethylbenzene;4-[2,3,6-tris(4-carboxyphenyl)-4,5-bis(4-formyloxyphenyl)phenyl]benzoic acid
SMILESCc1cc(C)c(C)cc1C.Cc1nc2cc3c(cc2[nH]1)N=C(c1ccc(-c2c(-c4ccc(-c5nc6cc7[nH]c(C)nc7cc6[nH]5)cc4)c(-c4ccc(-c5nc6cc7[nH]c(C)nc7cc6[nH]5)cc4)c(-c4ccc(C5=Nc6cc7[nH]c(C)nc7cc6C5)cc4)c(-c4ccc(-c5nc6cc7[nH]c(C)nc7cc6[nH]5)cc4)c2-c2ccc(-c4nc5cc6[nH]c(C)nc6cc5[nH]4)cc2)cc1)C3.O=COc1ccc(-c2c(-c3ccc(OC=O)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C98H68N22.C48H30O12.C10H14/c1-45-99-69-33-63-31-65(111-67(63)35-71(69)101-45)51-7-11-53(12-8-51)89-91(55-15-23-59(24-16-55)95-113-81-37-73-74(38-82(81)114-95)104-47(3)103-73)93(57-19-27-61(28-20-57)97-117-85-41-77-78(42-86(85)118-97)108-49(5)107-77)90(54-13-9-52(10-14-54)66-32-64-34-70-72(36-68(64)112-66)102-46(2)100-70)94(58-21-29-62(30-22-58)98-119-87-43-79-80(44-88(87)120-98)110-50(6)109-79)92(89)56-17-25-60(26-18-56)96-115-83-39-75-76(40-84(83)116-96)106-48(4)105-75;49-25-59-37-21-17-31(18-22-37)43-41(29-5-13-35(14-6-29)47(55)56)39(27-1-9-33(10-2-27)45(51)52)40(28-3-11-34(12-4-28)46(53)54)42(30-7-15-36(16-8-30)48(57)58)44(43)32-19-23-38(24-20-32)60-26-50;1-7-5-9(3)10(4)6-8(7)2/h7-30,33-44H,31-32H2,1-6H3,(H,99,101)(H,100,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,113,114)(H,115,116)(H,117,118)(H,119,120);1-26H,(H,51,52)(H,53,54)(H,55,56)(H,57,58);5-6H,1-4H3
InChIKeyCKTHCFXCOHMPFQ-UHFFFAOYSA-N
MW2486.75 g/mol
LogP34.80
Rot. Bonds26

About 6-methyl-2-[4-[2,4,5-tris[4-(6-methyl-1,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3,6-bis[4-(2-methyl-3,7-dihydropyrrolo[3,2-f]benzimidazol-6-yl)phenyl]phenyl]phenyl]-1,5-dihydroimidazo[4,5-f]benzimidazole;1,2,4,5-tetramethylbenzene;4-[2,3,6-tris(4-carboxyphenyl)-4,5-bis(4-formyloxyphenyl)phenyl]benzoic acid

6-methyl-2-[4-[2,4,5-tris[4-(6-methyl-1,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3,6-bis[4-(2-methyl-3,7-dihydropyrrolo[3,2-f]benzimidazol-6-yl)phenyl]phenyl]phenyl]-1,5-dihydroimidazo[4,5-f]benzimidazole;1,2,4,5-tetramethylbenzene;4-[2,3,6-tris(4-carboxyphenyl)-4,5-bis(4-formyloxyphenyl)phenyl]benzoic acid (PubChem CID 164965527) has the molecular formula C156H112N22O12 and a molecular weight of 2486.75 g/mol. Its IUPAC name is 6-methyl-2-[4-[2,4,5-tris[4-(6-methyl-1,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3,6-bis[4-(2-methyl-3,7-dihydropyrrolo[3,2-f]benzimidazol-6-yl)phenyl]phenyl]phenyl]-1,5-dihydroimidazo[4,5-f]benzimidazole;1,2,4,5-tetramethylbenzene;4-[2,3,6-tris(4-carboxyphenyl)-4,5-bis(4-formyloxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name6-methyl-2-[4-[2,4,5-tris[4-(6-methyl-1,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3,6-bis[4-(2-methyl-3,7-dihydropyrrolo[3,2-f]benzimidazol-6-yl)phenyl]phenyl]phenyl]-1,5-dihydroimidazo[4,5-f]benzimidazole;1,2,4,5-tetramethylbenzene;4-[2,3,6-tris(4-carboxyphenyl)-4,5-bis(4-formyloxyphenyl)phenyl]benzoic acid
PubChem CID164965527
Molecular FormulaC156H112N22O12
Molecular Weight2486.75 g/mol
Exact Mass2484.88
IUPAC Name6-methyl-2-[4-[2,4,5-tris[4-(6-methyl-1,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3,6-bis[4-(2-methyl-3,7-dihydropyrrolo[3,2-f]benzimidazol-6-yl)phenyl]phenyl]phenyl]-1,5-dihydroimidazo[4,5-f]benzimidazole;1,2,4,5-tetramethylbenzene;4-[2,3,6-tris(4-carboxyphenyl)-4,5-bis(4-formyloxyphenyl)phenyl]benzoic acid
SMILESCc1cc(C)c(C)cc1C.Cc1nc2cc3c(cc2[nH]1)N=C(c1ccc(-c2c(-c4ccc(-c5nc6cc7[nH]c(C)nc7cc6[nH]5)cc4)c(-c4ccc(-c5nc6cc7[nH]c(C)nc7cc6[nH]5)cc4)c(-c4ccc(C5=Nc6cc7[nH]c(C)nc7cc6C5)cc4)c(-c4ccc(-c5nc6cc7[nH]c(C)nc7cc6[nH]5)cc4)c2-c2ccc(-c4nc5cc6[nH]c(C)nc6cc5[nH]4)cc2)cc1)C3.O=COc1ccc(-c2c(-c3ccc(OC=O)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C98H68N22.C48H30O12.C10H14/c1-45-99-69-33-63-31-65(111-67(63)35-71(69)101-45)51-7-11-53(12-8-51)89-91(55-15-23-59(24-16-55)95-113-81-37-73-74(38-82(81)114-95)104-47(3)103-73)93(57-19-27-61(28-20-57)97-117-85-41-77-78(42-86(85)118-97)108-49(5)107-77)90(54-13-9-52(10-14-54)66-32-64-34-70-72(36-68(64)112-66)102-46(2)100-70)94(58-21-29-62(30-22-58)98-119-87-43-79-80(44-88(87)120-98)110-50(6)109-79)92(89)56-17-25-60(26-18-56)96-115-83-39-75-76(40-84(83)116-96)106-48(4)105-75;49-25-59-37-21-17-31(18-22-37)43-41(29-5-13-35(14-6-29)47(55)56)39(27-1-9-33(10-2-27)45(51)52)40(28-3-11-34(12-4-28)46(53)54)42(30-7-15-36(16-8-30)48(57)58)44(43)32-19-23-38(24-20-32)60-26-50;1-7-5-9(3)10(4)6-8(7)2/h7-30,33-44H,31-32H2,1-6H3,(H,99,101)(H,100,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,113,114)(H,115,116)(H,117,118)(H,119,120);1-26H,(H,51,52)(H,53,54)(H,55,56)(H,57,58);5-6H,1-4H3
InChIKeyCKTHCFXCOHMPFQ-UHFFFAOYSA-N
XLogP34.80
TPSA513.32 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002486.75
LogP ≤ 534.80
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 6-methyl-2-[4-[2,4,5-tris[4-(6-methyl-1,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3,6-bis[4-(2-methyl-3,7-dihydropyrrolo[3,2-f]benzimidazol-6-yl)phenyl]phenyl]phenyl]-1,5-dihydroimidazo[4,5-f]benzimidazole;1,2,4,5-tetramethylbenzene;4-[2,3,6-tris(4-carboxyphenyl)-4,5-bis(4-formyloxyphenyl)phenyl]benzoic acid with MolForge

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Related Compounds

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CID 136246127
2-[4-(2-fluorophenyl)phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(3-methoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(4-methylphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-(4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid;2-(3-phenoxyphenyl)-1H-benzimidazole-4-carboxylic acid;2-(4-phenoxyphenyl)-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
CID 158328827
2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzamide;1-[2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 161887843
4-[15-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1H-benzimidazol-5-yl]-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 177601394
[4-[2-[4-[1-[4-[4-[2-[3-[1-[4-(4-methoxybenzoyl)phenyl]benzimidazol-2-yl]phenyl]benzimidazol-1-yl]benzoyl]phenyl]benzimidazol-2-yl]phenyl]-3H-benzimidazol-4-yl]phenyl]-(4-methylphenyl)methanone
CID 59259657
2-[4-[[2-[3-[[4-(2-Formyloxyphenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 88937303
5-[[5-amino-6-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,4-dimethylbenzoic acid
CID 90686487
1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone
CID 123569709
2,3-bis[2-(4-methoxyphenyl)-1H-benzimidazol-5-yl]benzene-1,4-dicarboxamide
CID 136418314
4-[2-[3-[5-[2-[3-[5-(3,4-diaminophenyl)-1H-benzimidazol-2-yl]phenyl]-3H-indol-5-yl]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]benzene-1,2-diamine;5-formyloxybenzene-1,3-dicarboxylic acid
CID 137078382
4-amino-N-[4-[6-[2-(4-aminophenyl)-2-oxoethyl]-1H-benzimidazol-2-yl]phenyl]benzamide;4-[5-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-N,N-dimethylaniline;4-[2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]acetyl]benzoic acid;2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-3H-indol-5-yl]-1H-benzimidazole;4-(6-phenacyl-1H-benzimidazol-2-yl)-N-phenylbenzamide;2-[4-(4-phenacylbenzoyl)phenyl]-1-phenylethanone
CID 157123721
2-[4-(5-carboxy-3H-indol-2-yl)phenyl]-3H-indole-5-carboxylic acid;N-[[2-[4-[6-[[2-(dimethylamino)ethylamino]methyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]methyl]-N',N'-dimethylethane-1,2-diamine;N',N'-dimethylethane-1,2-diamine;2-[4-(5-methoxy-3H-indol-2-yl)phenyl]-3H-indole-5-carbaldehyde;N-methoxymethanamine;N-methoxy-2-[4-[5-[methoxy(methyl)carbamoyl]-3H-indol-2-yl]phenyl]-N-methyl-3H-indole-5-carboxamide;N-[[2-[4-[6-[[methoxy(methyl)amino]methyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 157271208

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[2,4,5-tris[4-(6-methyl-1,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3,6-bis[4-(2-methyl-3,7-dihydropyrrolo[3,2-f]benzimidazol-6-yl)phenyl]phenyl]phenyl]-1,5-dihydroimidazo[4,5-f]benzimidazole;1,2,4,5-tetramethylbenzene;4-[2,3,6-tris(4-carboxyphenyl)-4,5-bis(4-formyloxyphenyl)phenyl]benzoic acid?
The IUPAC name of 6-methyl-2-[4-[2,4,5-tris[4-(6-methyl-1,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3,6-bis[4-(2-methyl-3,7-dihydropyrrolo[3,2-f]benzimidazol-6-yl)phenyl]phenyl]phenyl]-1,5-dihydroimidazo[4,5-f]benzimidazole;1,2,4,5-tetramethylbenzene;4-[2,3,6-tris(4-carboxyphenyl)-4,5-bis(4-formyloxyphenyl)phenyl]benzoic acid (CID 164965527) is 6-methyl-2-[4-[2,4,5-tris[4-(6-methyl-1,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3,6-bis[4-(2-methyl-3,7-dihydropyrrolo[3,2-f]benzimidazol-6-yl)phenyl]phenyl]phenyl]-1,5-dihydroimidazo[4,5-f]benzimidazole;1,2,4,5-tetramethylbenzene;4-[2,3,6-tris(4-carboxyphenyl)-4,5-bis(4-formyloxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for 6-methyl-2-[4-[2,4,5-tris[4-(6-methyl-1,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3,6-bis[4-(2-methyl-3,7-dihydropyrrolo[3,2-f]benzimidazol-6-yl)phenyl]phenyl]phenyl]-1,5-dihydroimidazo[4,5-f]benzimidazole;1,2,4,5-tetramethylbenzene;4-[2,3,6-tris(4-carboxyphenyl)-4,5-bis(4-formyloxyphenyl)phenyl]benzoic acid?
The canonical SMILES for 6-methyl-2-[4-[2,4,5-tris[4-(6-methyl-1,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3,6-bis[4-(2-methyl-3,7-dihydropyrrolo[3,2-f]benzimidazol-6-yl)phenyl]phenyl]phenyl]-1,5-dihydroimidazo[4,5-f]benzimidazole;1,2,4,5-tetramethylbenzene;4-[2,3,6-tris(4-carboxyphenyl)-4,5-bis(4-formyloxyphenyl)phenyl]benzoic acid is Cc1cc(C)c(C)cc1C.Cc1nc2cc3c(cc2[nH]1)N=C(c1ccc(-c2c(-c4ccc(-c5nc6cc7[nH]c(C)nc7cc6[nH]5)cc4)c(-c4ccc(-c5nc6cc7[nH]c(C)nc7cc6[nH]5)cc4)c(-c4ccc(C5=Nc6cc7[nH]c(C)nc7cc6C5)cc4)c(-c4ccc(-c5nc6cc7[nH]c(C)nc7cc6[nH]5)cc4)c2-c2ccc(-c4nc5cc6[nH]c(C)nc6cc5[nH]4)cc2)cc1)C3.O=COc1ccc(-c2c(-c3ccc(OC=O)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 6-methyl-2-[4-[2,4,5-tris[4-(6-methyl-1,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3,6-bis[4-(2-methyl-3,7-dihydropyrrolo[3,2-f]benzimidazol-6-yl)phenyl]phenyl]phenyl]-1,5-dihydroimidazo[4,5-f]benzimidazole;1,2,4,5-tetramethylbenzene;4-[2,3,6-tris(4-carboxyphenyl)-4,5-bis(4-formyloxyphenyl)phenyl]benzoic acid?
The InChIKey is CKTHCFXCOHMPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H68N22.C48H30O12.C10H14/c1-45-99-69-33-63-31-65(111-67(63)35-71(69)101-45)51-7-11-53(12-8-51)89-91(55-15-23-59(24-16-55)95-113-81-37-73-74(38-82(81)114-95)104-47(3)103-73)93(57-19-27-61(28-20-57)97-117-85-41-77-78(42-86(85)118-97)108-49(5)107-77)90(54-13-9-52(10-14-54)66-32-64-34-70-72(36-68(64)112-66)102-46(2)100-70)94(58-21-29-62(30-22-58)98-119-87-43-79-80(44-88(87)120-98)110-50(6)109-79)92(89)56-17-25-60(26-18-56)96-115-83-39-75-76(40-84(83)116-96)106-48(4)105-75;49-25-59-37-21-17-31(18-22-37)43-41(29-5-13-35(14-6-29)47(55)56)39(27-1-9-33(10-2-27)45(51)52)40(28-3-11-34(12-4-28)46(53)54)42(30-7-15-36(16-8-30)48(57)58)44(43)32-19-23-38(24-20-32)60-26-50;1-7-5-9(3)10(4)6-8(7)2/h7-30,33-44H,31-32H2,1-6H3,(H,99,101)(H,100,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,113,114)(H,115,116)(H,117,118)(H,119,120);1-26H,(H,51,52)(H,53,54)(H,55,56)(H,57,58);5-6H,1-4H3.
What are the key properties of 6-methyl-2-[4-[2,4,5-tris[4-(6-methyl-1,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3,6-bis[4-(2-methyl-3,7-dihydropyrrolo[3,2-f]benzimidazol-6-yl)phenyl]phenyl]phenyl]-1,5-dihydroimidazo[4,5-f]benzimidazole;1,2,4,5-tetramethylbenzene;4-[2,3,6-tris(4-carboxyphenyl)-4,5-bis(4-formyloxyphenyl)phenyl]benzoic acid?
6-methyl-2-[4-[2,4,5-tris[4-(6-methyl-1,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3,6-bis[4-(2-methyl-3,7-dihydropyrrolo[3,2-f]benzimidazol-6-yl)phenyl]phenyl]phenyl]-1,5-dihydroimidazo[4,5-f]benzimidazole;1,2,4,5-tetramethylbenzene;4-[2,3,6-tris(4-carboxyphenyl)-4,5-bis(4-formyloxyphenyl)phenyl]benzoic acid has a molecular weight of 2486.75 g/mol, XLogP of 34.80, 26 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-[2,4,5-tris[4-(6-methyl-1,5-dihydroimidazo[4,5-f]benzimidazol-2-yl)phenyl]-3,6-bis[4-(2-methyl-3,7-dihydropyrrolo[3,2-f]benzimidazol-6-yl)phenyl]phenyl]phenyl]-1,5-dihydroimidazo[4,5-f]benzimidazole;1,2,4,5-tetramethylbenzene;4-[2,3,6-tris(4-carboxyphenyl)-4,5-bis(4-formyloxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 164965527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).