2-[2-[4-[5-[5-[2-[2-[2,5-dihydroxy-4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-3H-indol-6-yl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]-2,5-dihydroxyphenyl]-3H-indol-6-yl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C70H40N10O12 — CID 159168437

IUPAC2-[2-[4-[5-[5-[2-[2-[2,5-dihydroxy-4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-3H-indol-6-yl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]-2,5-dihydroxyphenyl]-3H-indol-6-yl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc2[nH]c(-c3cc(O)c(C4=Nc5cc(N6C(=O)c7ccc(-c8ccc9c(c8)C(=O)N(c8ccc%10[nH]c(-c%11cc(O)c(C%12=Nc%13cc(-n%14c(=O)c%15cc%16c(=O)n(C)c(=O)c%16cc%15c%14=O)ccc%13C%12)cc%11O)nc%10c8)C9=O)cc7C6=O)ccc5C4)cc3O)nc2c1
InChIInChI=1S/C70H40N10O12/c1-29-3-13-49-55(15-29)75-61(73-49)47-27-57(81)45(25-59(47)83)53-18-32-4-8-34(20-51(32)71-53)78-65(87)37-11-6-30(16-39(37)67(78)89)31-7-12-38-40(17-31)68(90)79(66(38)88)36-10-14-50-56(22-36)76-62(74-50)48-28-58(82)46(26-60(48)84)54-19-33-5-9-35(21-52(33)72-54)80-69(91)43-23-41-42(24-44(43)70(80)92)64(86)77(2)63(41)85/h3-17,20-28,81-84H,18-19H2,1-2H3,(H,73,75)(H,74,76)
InChIKeyNSHWHNYEOOIVAJ-UHFFFAOYSA-N
MW1213.15 g/mol
LogP9.28
Rot. Bonds8

About 2-[2-[4-[5-[5-[2-[2-[2,5-dihydroxy-4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-3H-indol-6-yl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]-2,5-dihydroxyphenyl]-3H-indol-6-yl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[2-[4-[5-[5-[2-[2-[2,5-dihydroxy-4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-3H-indol-6-yl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]-2,5-dihydroxyphenyl]-3H-indol-6-yl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 159168437) has the molecular formula C70H40N10O12 and a molecular weight of 1213.15 g/mol. Its IUPAC name is 2-[2-[4-[5-[5-[2-[2-[2,5-dihydroxy-4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-3H-indol-6-yl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]-2,5-dihydroxyphenyl]-3H-indol-6-yl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[2-[4-[5-[5-[2-[2-[2,5-dihydroxy-4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-3H-indol-6-yl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]-2,5-dihydroxyphenyl]-3H-indol-6-yl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID159168437
Molecular FormulaC70H40N10O12
Molecular Weight1213.15 g/mol
Exact Mass1212.28
IUPAC Name2-[2-[4-[5-[5-[2-[2-[2,5-dihydroxy-4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-3H-indol-6-yl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]-2,5-dihydroxyphenyl]-3H-indol-6-yl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc2[nH]c(-c3cc(O)c(C4=Nc5cc(N6C(=O)c7ccc(-c8ccc9c(c8)C(=O)N(c8ccc%10[nH]c(-c%11cc(O)c(C%12=Nc%13cc(-n%14c(=O)c%15cc%16c(=O)n(C)c(=O)c%16cc%15c%14=O)ccc%13C%12)cc%11O)nc%10c8)C9=O)cc7C6=O)ccc5C4)cc3O)nc2c1
InChIInChI=1S/C70H40N10O12/c1-29-3-13-49-55(15-29)75-61(73-49)47-27-57(81)45(25-59(47)83)53-18-32-4-8-34(20-51(32)71-53)78-65(87)37-11-6-30(16-39(37)67(78)89)31-7-12-38-40(17-31)68(90)79(66(38)88)36-10-14-50-56(22-36)76-62(74-50)48-28-58(82)46(26-60(48)84)54-19-33-5-9-35(21-52(33)72-54)80-69(91)43-23-41-42(24-44(43)70(80)92)64(86)77(2)63(41)85/h3-17,20-28,81-84H,18-19H2,1-2H3,(H,73,75)(H,74,76)
InChIKeyNSHWHNYEOOIVAJ-UHFFFAOYSA-N
XLogP9.28
TPSA315.90 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001213.15
LogP ≤ 59.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[5-[5-[2-[2-[2,5-dihydroxy-4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-3H-indol-6-yl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]-2,5-dihydroxyphenyl]-3H-indol-6-yl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[5-[5-[2-[2-[2,5-dihydroxy-4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-3H-indol-6-yl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]-2,5-dihydroxyphenyl]-3H-indol-6-yl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[2-[4-[5-[5-[2-[2-[2,5-dihydroxy-4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-3H-indol-6-yl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]-2,5-dihydroxyphenyl]-3H-indol-6-yl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 159168437) is 2-[2-[4-[5-[5-[2-[2-[2,5-dihydroxy-4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-3H-indol-6-yl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]-2,5-dihydroxyphenyl]-3H-indol-6-yl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[2-[4-[5-[5-[2-[2-[2,5-dihydroxy-4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-3H-indol-6-yl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]-2,5-dihydroxyphenyl]-3H-indol-6-yl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[2-[4-[5-[5-[2-[2-[2,5-dihydroxy-4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-3H-indol-6-yl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]-2,5-dihydroxyphenyl]-3H-indol-6-yl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1ccc2[nH]c(-c3cc(O)c(C4=Nc5cc(N6C(=O)c7ccc(-c8ccc9c(c8)C(=O)N(c8ccc%10[nH]c(-c%11cc(O)c(C%12=Nc%13cc(-n%14c(=O)c%15cc%16c(=O)n(C)c(=O)c%16cc%15c%14=O)ccc%13C%12)cc%11O)nc%10c8)C9=O)cc7C6=O)ccc5C4)cc3O)nc2c1.
What is the InChIKey of 2-[2-[4-[5-[5-[2-[2-[2,5-dihydroxy-4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-3H-indol-6-yl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]-2,5-dihydroxyphenyl]-3H-indol-6-yl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is NSHWHNYEOOIVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H40N10O12/c1-29-3-13-49-55(15-29)75-61(73-49)47-27-57(81)45(25-59(47)83)53-18-32-4-8-34(20-51(32)71-53)78-65(87)37-11-6-30(16-39(37)67(78)89)31-7-12-38-40(17-31)68(90)79(66(38)88)36-10-14-50-56(22-36)76-62(74-50)48-28-58(82)46(26-60(48)84)54-19-33-5-9-35(21-52(33)72-54)80-69(91)43-23-41-42(24-44(43)70(80)92)64(86)77(2)63(41)85/h3-17,20-28,81-84H,18-19H2,1-2H3,(H,73,75)(H,74,76).
What are the key properties of 2-[2-[4-[5-[5-[2-[2-[2,5-dihydroxy-4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-3H-indol-6-yl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]-2,5-dihydroxyphenyl]-3H-indol-6-yl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-[2-[4-[5-[5-[2-[2-[2,5-dihydroxy-4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-3H-indol-6-yl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]-2,5-dihydroxyphenyl]-3H-indol-6-yl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 1213.15 g/mol, XLogP of 9.28, 8 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[5-[5-[2-[2-[2,5-dihydroxy-4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-3H-indol-6-yl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]-2,5-dihydroxyphenyl]-3H-indol-6-yl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 159168437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).