1-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzothiophen-3-yl]-2H-isoindole

C44H26N8OS — CID 141099597

IUPAC1-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzothiophen-3-yl]-2H-isoindole
SMILESc1cnc(-c2c(-c3cnccn3)c(-c3cc4ccccc4[nH]3)c3c(-c4[nH]cc5ccccc45)c(-c4cc5ccccc5o4)sc3c2-c2cccnn2)nc1
InChIInChI=1S/C44H26N8OS/c1-4-12-28-27(11-1)23-49-41(28)40-38-35(31-21-25-9-2-5-13-29(25)51-31)36(32-24-45-19-20-46-32)39(44-47-16-8-17-48-44)37(30-14-7-18-50-52-30)43(38)54-42(40)34-22-26-10-3-6-15-33(26)53-34/h1-24,49,51H
InChIKeyHKEMAFJSAOYGIN-UHFFFAOYSA-N
MW714.81 g/mol
LogP10.98
Rot. Bonds6

About 1-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzothiophen-3-yl]-2H-isoindole

1-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzothiophen-3-yl]-2H-isoindole (PubChem CID 141099597) has the molecular formula C44H26N8OS and a molecular weight of 714.81 g/mol. Its IUPAC name is 1-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzothiophen-3-yl]-2H-isoindole.

Molecular Properties

Compound Name1-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzothiophen-3-yl]-2H-isoindole
PubChem CID141099597
Molecular FormulaC44H26N8OS
Molecular Weight714.81 g/mol
Exact Mass714.20
IUPAC Name1-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzothiophen-3-yl]-2H-isoindole
SMILESc1cnc(-c2c(-c3cnccn3)c(-c3cc4ccccc4[nH]3)c3c(-c4[nH]cc5ccccc45)c(-c4cc5ccccc5o4)sc3c2-c2cccnn2)nc1
InChIInChI=1S/C44H26N8OS/c1-4-12-28-27(11-1)23-49-41(28)40-38-35(31-21-25-9-2-5-13-29(25)51-31)36(32-24-45-19-20-46-32)39(44-47-16-8-17-48-44)37(30-14-7-18-50-52-30)43(38)54-42(40)34-22-26-10-3-6-15-33(26)53-34/h1-24,49,51H
InChIKeyHKEMAFJSAOYGIN-UHFFFAOYSA-N
XLogP10.98
TPSA122.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.81
LogP ≤ 510.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzothiophen-3-yl]-2H-isoindole with MolForge

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Related Compounds

3-[3-[3-[8-Dibenzothiophen-2-yl-1-[8-dibenzothiophen-2-yl-4-[3-[3-(9-pyrimidin-5-ylcarbazol-3-yl)phenyl]phenyl]dibenzofuran-1-yl]dibenzofuran-4-yl]phenyl]phenyl]-9-pyrimidin-5-ylcarbazole
CID 58059158
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
CID 67067518
1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline
CID 68641188
1-[8-[4,6-di(propan-2-yl)-8-[3-pyridin-2-yl-6-(3-pyrimidin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]-4,6-di(propan-2-yl)dibenzofuran-2-yl]-3-pyridin-2-yl-6-(3-pyrimidin-2-ylphenyl)-9H-carbazole
CID 118245946
3-[3-[3-[8-Dibenzothiophen-2-yl-1-[8-dibenzothiophen-2-yl-4-[3-[3-[9-(1,2-dihydropyrimidin-5-yl)carbazol-3-yl]phenyl]phenyl]dibenzofuran-1-yl]dibenzofuran-4-yl]phenyl]phenyl]-9-pyrimidin-5-ylcarbazole
CID 118700137
4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline
CID 123167562
3-Dibenzofuran-4-yl-9-[4-phenyl-6-[3-[6-[9-[3-[4-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazol-3-yl]dibenzothiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 129103428
3-[4,6-Di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 134361435
5-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-1-(7H-purin-2-yl)-4-(1H-pyrazol-3-yl)-9H-carbazole
CID 140969703
1-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-8-quinazolin-2-yl-3-(triazin-4-yl)purin-2-yl]acridine
CID 140985955
2-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-1,3-benzothiazole
CID 141018503
1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole
CID 141041363

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzothiophen-3-yl]-2H-isoindole?
The IUPAC name of 1-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzothiophen-3-yl]-2H-isoindole (CID 141099597) is 1-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzothiophen-3-yl]-2H-isoindole.
What is the SMILES notation for 1-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzothiophen-3-yl]-2H-isoindole?
The canonical SMILES for 1-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzothiophen-3-yl]-2H-isoindole is c1cnc(-c2c(-c3cnccn3)c(-c3cc4ccccc4[nH]3)c3c(-c4[nH]cc5ccccc45)c(-c4cc5ccccc5o4)sc3c2-c2cccnn2)nc1.
What is the InChIKey of 1-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzothiophen-3-yl]-2H-isoindole?
The InChIKey is HKEMAFJSAOYGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N8OS/c1-4-12-28-27(11-1)23-49-41(28)40-38-35(31-21-25-9-2-5-13-29(25)51-31)36(32-24-45-19-20-46-32)39(44-47-16-8-17-48-44)37(30-14-7-18-50-52-30)43(38)54-42(40)34-22-26-10-3-6-15-33(26)53-34/h1-24,49,51H.
What are the key properties of 1-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzothiophen-3-yl]-2H-isoindole?
1-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzothiophen-3-yl]-2H-isoindole has a molecular weight of 714.81 g/mol, XLogP of 10.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzothiophen-3-yl]-2H-isoindole is sourced from PubChem (CID 141099597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).