2-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-8-methyl-[1]benzothiolo[2,3-b]indol-9-yl]-3-methyl-6-phenyl-[1]benzothiolo[2,3-b]indole

C55H35N5S2 — CID 146631386

IUPAC2-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-8-methyl-[1]benzothiolo[2,3-b]indol-9-yl]-3-methyl-6-phenyl-[1]benzothiolo[2,3-b]indole
SMILESCc1cc2sc3c(c2cc1-c1cc2c4c5ccccc5sc4n(-c4cccc(-n5c6ccccc6n6c7ccccc7nc56)c4)c2cc1C)c1ccccc1n3-c1ccccc1
InChIInChI=1S/C55H35N5S2/c1-32-27-48-41(30-39(32)40-31-42-50(28-33(40)2)62-53-51(42)37-19-6-9-22-44(37)57(53)34-15-4-3-5-16-34)52-38-20-7-13-26-49(38)61-54(52)58(48)35-17-14-18-36(29-35)59-46-24-11-12-25-47(46)60-45-23-10-8-21-43(45)56-55(59)60/h3-31H,1-2H3
InChIKeyHGTZHXNKOUFJGB-UHFFFAOYSA-N
MW830.05 g/mol
LogP15.34
Rot. Bonds4

About 2-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-8-methyl-[1]benzothiolo[2,3-b]indol-9-yl]-3-methyl-6-phenyl-[1]benzothiolo[2,3-b]indole

2-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-8-methyl-[1]benzothiolo[2,3-b]indol-9-yl]-3-methyl-6-phenyl-[1]benzothiolo[2,3-b]indole (PubChem CID 146631386) has the molecular formula C55H35N5S2 and a molecular weight of 830.05 g/mol. Its IUPAC name is 2-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-8-methyl-[1]benzothiolo[2,3-b]indol-9-yl]-3-methyl-6-phenyl-[1]benzothiolo[2,3-b]indole.

Molecular Properties

Compound Name2-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-8-methyl-[1]benzothiolo[2,3-b]indol-9-yl]-3-methyl-6-phenyl-[1]benzothiolo[2,3-b]indole
PubChem CID146631386
Molecular FormulaC55H35N5S2
Molecular Weight830.05 g/mol
Exact Mass829.23
IUPAC Name2-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-8-methyl-[1]benzothiolo[2,3-b]indol-9-yl]-3-methyl-6-phenyl-[1]benzothiolo[2,3-b]indole
SMILESCc1cc2sc3c(c2cc1-c1cc2c4c5ccccc5sc4n(-c4cccc(-n5c6ccccc6n6c7ccccc7nc56)c4)c2cc1C)c1ccccc1n3-c1ccccc1
InChIInChI=1S/C55H35N5S2/c1-32-27-48-41(30-39(32)40-31-42-50(28-33(40)2)62-53-51(42)37-19-6-9-22-44(37)57(53)34-15-4-3-5-16-34)52-38-20-7-13-26-49(38)61-54(52)58(48)35-17-14-18-36(29-35)59-46-24-11-12-25-47(46)60-45-23-10-8-21-43(45)56-55(59)60/h3-31H,1-2H3
InChIKeyHGTZHXNKOUFJGB-UHFFFAOYSA-N
XLogP15.34
TPSA32.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.05
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-8-methyl-[1]benzothiolo[2,3-b]indol-9-yl]-3-methyl-6-phenyl-[1]benzothiolo[2,3-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-8-methyl-[1]benzothiolo[2,3-b]indol-9-yl]-3-methyl-6-phenyl-[1]benzothiolo[2,3-b]indole?
The IUPAC name of 2-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-8-methyl-[1]benzothiolo[2,3-b]indol-9-yl]-3-methyl-6-phenyl-[1]benzothiolo[2,3-b]indole (CID 146631386) is 2-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-8-methyl-[1]benzothiolo[2,3-b]indol-9-yl]-3-methyl-6-phenyl-[1]benzothiolo[2,3-b]indole.
What is the SMILES notation for 2-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-8-methyl-[1]benzothiolo[2,3-b]indol-9-yl]-3-methyl-6-phenyl-[1]benzothiolo[2,3-b]indole?
The canonical SMILES for 2-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-8-methyl-[1]benzothiolo[2,3-b]indol-9-yl]-3-methyl-6-phenyl-[1]benzothiolo[2,3-b]indole is Cc1cc2sc3c(c2cc1-c1cc2c4c5ccccc5sc4n(-c4cccc(-n5c6ccccc6n6c7ccccc7nc56)c4)c2cc1C)c1ccccc1n3-c1ccccc1.
What is the InChIKey of 2-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-8-methyl-[1]benzothiolo[2,3-b]indol-9-yl]-3-methyl-6-phenyl-[1]benzothiolo[2,3-b]indole?
The InChIKey is HGTZHXNKOUFJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N5S2/c1-32-27-48-41(30-39(32)40-31-42-50(28-33(40)2)62-53-51(42)37-19-6-9-22-44(37)57(53)34-15-4-3-5-16-34)52-38-20-7-13-26-49(38)61-54(52)58(48)35-17-14-18-36(29-35)59-46-24-11-12-25-47(46)60-45-23-10-8-21-43(45)56-55(59)60/h3-31H,1-2H3.
What are the key properties of 2-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-8-methyl-[1]benzothiolo[2,3-b]indol-9-yl]-3-methyl-6-phenyl-[1]benzothiolo[2,3-b]indole?
2-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-8-methyl-[1]benzothiolo[2,3-b]indol-9-yl]-3-methyl-6-phenyl-[1]benzothiolo[2,3-b]indole has a molecular weight of 830.05 g/mol, XLogP of 15.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-8-methyl-[1]benzothiolo[2,3-b]indol-9-yl]-3-methyl-6-phenyl-[1]benzothiolo[2,3-b]indole is sourced from PubChem (CID 146631386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).