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

C64H47N9O6 — CID 137078382

IUPAC4-[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
SMILESNc1ccc(-c2ccc3c(c2)CC(c2cccc(C4=Nc5ccc(-c6ccc7c(c6)CC(c6cccc(-c8nc9cc(-c%10ccc(N)c(N)c%10)ccc9[nH]8)c6)=N7)cc5C4)c2)=N3)cc1N.O=COc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C55H41N9.C9H6O6/c56-43-13-7-33(24-45(43)58)32-11-17-49-42(21-32)28-52(61-49)37-4-1-3-36(22-37)51-27-40-19-30(9-15-47(40)60-51)31-10-16-48-41(20-31)29-53(62-48)38-5-2-6-39(23-38)55-63-50-18-12-35(26-54(50)64-55)34-8-14-44(57)46(59)25-34;10-4-15-7-2-5(8(11)12)1-6(3-7)9(13)14/h1-26H,27-29,56-59H2,(H,63,64);1-4H,(H,11,12)(H,13,14)
InChIKeyKWCGKDKQTHBULM-UHFFFAOYSA-N
MW1038.14 g/mol
LogP12.21
Rot. Bonds11

About 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

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 (PubChem CID 137078382) has the molecular formula C64H47N9O6 and a molecular weight of 1038.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID137078382
Molecular FormulaC64H47N9O6
Molecular Weight1038.14 g/mol
Exact Mass1037.36
IUPAC Name4-[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
SMILESNc1ccc(-c2ccc3c(c2)CC(c2cccc(C4=Nc5ccc(-c6ccc7c(c6)CC(c6cccc(-c8nc9cc(-c%10ccc(N)c(N)c%10)ccc9[nH]8)c6)=N7)cc5C4)c2)=N3)cc1N.O=COc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C55H41N9.C9H6O6/c56-43-13-7-33(24-45(43)58)32-11-17-49-42(21-32)28-52(61-49)37-4-1-3-36(22-37)51-27-40-19-30(9-15-47(40)60-51)31-10-16-48-41(20-31)29-53(62-48)38-5-2-6-39(23-38)55-63-50-18-12-35(26-54(50)64-55)34-8-14-44(57)46(59)25-34;10-4-15-7-2-5(8(11)12)1-6(3-7)9(13)14/h1-26H,27-29,56-59H2,(H,63,64);1-4H,(H,11,12)(H,13,14)
InChIKeyKWCGKDKQTHBULM-UHFFFAOYSA-N
XLogP12.21
TPSA270.74 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001038.14
LogP ≤ 512.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ccc(-c2ccc3c(c2)CC(c2cccc(C4=Nc5ccc(-c6ccc7c(c6)CC(c6cccc(-c8nc9cc(-c%10ccc(N)c(N)c%10)ccc9[nH]8)c6)=N7)cc5C4)c2)=N3)cc1N.O=COc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is KWCGKDKQTHBULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41N9.C9H6O6/c56-43-13-7-33(24-45(43)58)32-11-17-49-42(21-32)28-52(61-49)37-4-1-3-36(22-37)51-27-40-19-30(9-15-47(40)60-51)31-10-16-48-41(20-31)29-53(62-48)38-5-2-6-39(23-38)55-63-50-18-12-35(26-54(50)64-55)34-8-14-44(57)46(59)25-34;10-4-15-7-2-5(8(11)12)1-6(3-7)9(13)14/h1-26H,27-29,56-59H2,(H,63,64);1-4H,(H,11,12)(H,13,14).
What are the key properties of 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?
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 has a molecular weight of 1038.14 g/mol, XLogP of 12.21, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137078382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).