2-[5-(1H-indazol-3-yl)-6-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-3-pyridazin-3-yl-2-pyridin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole

C46H31N13 — CID 141061549

IUPAC2-[5-(1H-indazol-3-yl)-6-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-3-pyridazin-3-yl-2-pyridin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole
SMILESc1ccc(C2=C(c3cccnn3)C(c3cc4ccccc4[nH]3)=C(c3n[nH]c4ccccc34)C(c3[nH]nc4ccccc34)C2(c2cn[nH]n2)c2nc3ccccc3[nH]2)nc1
InChIInChI=1S/C46H31N13/c1-4-15-29-26(12-1)24-36(50-29)38-39(34-21-11-23-48-53-34)41(35-20-9-10-22-47-35)46(37-25-49-59-56-37,45-51-32-18-7-8-19-33(32)52-45)42(44-28-14-3-6-17-31(28)55-58-44)40(38)43-27-13-2-5-16-30(27)54-57-43/h1-25,42,50H,(H,51,52)(H,54,57)(H,55,58)(H,49,56,59)
InChIKeyOINLXGBASQQQAF-UHFFFAOYSA-N
MW765.85 g/mol
LogP8.41
Rot. Bonds7

About 2-[5-(1H-indazol-3-yl)-6-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-3-pyridazin-3-yl-2-pyridin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole

2-[5-(1H-indazol-3-yl)-6-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-3-pyridazin-3-yl-2-pyridin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole (PubChem CID 141061549) has the molecular formula C46H31N13 and a molecular weight of 765.85 g/mol. Its IUPAC name is 2-[5-(1H-indazol-3-yl)-6-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-3-pyridazin-3-yl-2-pyridin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-(1H-indazol-3-yl)-6-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-3-pyridazin-3-yl-2-pyridin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole
PubChem CID141061549
Molecular FormulaC46H31N13
Molecular Weight765.85 g/mol
Exact Mass765.28
IUPAC Name2-[5-(1H-indazol-3-yl)-6-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-3-pyridazin-3-yl-2-pyridin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole
SMILESc1ccc(C2=C(c3cccnn3)C(c3cc4ccccc4[nH]3)=C(c3n[nH]c4ccccc34)C(c3[nH]nc4ccccc34)C2(c2cn[nH]n2)c2nc3ccccc3[nH]2)nc1
InChIInChI=1S/C46H31N13/c1-4-15-29-26(12-1)24-36(50-29)38-39(34-21-11-23-48-53-34)41(35-20-9-10-22-47-35)46(37-25-49-59-56-37,45-51-32-18-7-8-19-33(32)52-45)42(44-28-14-3-6-17-31(28)55-58-44)40(38)43-27-13-2-5-16-30(27)54-57-43/h1-25,42,50H,(H,51,52)(H,54,57)(H,55,58)(H,49,56,59)
InChIKeyOINLXGBASQQQAF-UHFFFAOYSA-N
XLogP8.41
TPSA182.07 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.85
LogP ≤ 58.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[5-(1H-indazol-3-yl)-6-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-3-pyridazin-3-yl-2-pyridin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-indazol-3-yl)-6-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-3-pyridazin-3-yl-2-pyridin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole?
The IUPAC name of 2-[5-(1H-indazol-3-yl)-6-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-3-pyridazin-3-yl-2-pyridin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole (CID 141061549) is 2-[5-(1H-indazol-3-yl)-6-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-3-pyridazin-3-yl-2-pyridin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[5-(1H-indazol-3-yl)-6-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-3-pyridazin-3-yl-2-pyridin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-[5-(1H-indazol-3-yl)-6-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-3-pyridazin-3-yl-2-pyridin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole is c1ccc(C2=C(c3cccnn3)C(c3cc4ccccc4[nH]3)=C(c3n[nH]c4ccccc34)C(c3[nH]nc4ccccc34)C2(c2cn[nH]n2)c2nc3ccccc3[nH]2)nc1.
What is the InChIKey of 2-[5-(1H-indazol-3-yl)-6-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-3-pyridazin-3-yl-2-pyridin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole?
The InChIKey is OINLXGBASQQQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N13/c1-4-15-29-26(12-1)24-36(50-29)38-39(34-21-11-23-48-53-34)41(35-20-9-10-22-47-35)46(37-25-49-59-56-37,45-51-32-18-7-8-19-33(32)52-45)42(44-28-14-3-6-17-31(28)55-58-44)40(38)43-27-13-2-5-16-30(27)54-57-43/h1-25,42,50H,(H,51,52)(H,54,57)(H,55,58)(H,49,56,59).
What are the key properties of 2-[5-(1H-indazol-3-yl)-6-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-3-pyridazin-3-yl-2-pyridin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole?
2-[5-(1H-indazol-3-yl)-6-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-3-pyridazin-3-yl-2-pyridin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole has a molecular weight of 765.85 g/mol, XLogP of 8.41, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-indazol-3-yl)-6-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-3-pyridazin-3-yl-2-pyridin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole is sourced from PubChem (CID 141061549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).