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

C33H20N4S — CID 146631411

IUPAC6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1]benzothiolo[2,3-b]indole
SMILESc1cc(-n2c3ccccc3c3c4ccccc4sc32)cc(-n2c3ccccc3n3c4ccccc4nc23)c1
InChIInChI=1S/C33H20N4S/c1-4-15-26-23(12-1)31-24-13-2-8-19-30(24)38-32(31)35(26)21-10-9-11-22(20-21)36-28-17-6-7-18-29(28)37-27-16-5-3-14-25(27)34-33(36)37/h1-20H
InChIKeyHTJGHGSQLOVBCI-UHFFFAOYSA-N
MW504.62 g/mol
LogP8.74
Rot. Bonds2

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

6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1]benzothiolo[2,3-b]indole (PubChem CID 146631411) has the molecular formula C33H20N4S and a molecular weight of 504.62 g/mol. Its IUPAC name is 6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1]benzothiolo[2,3-b]indole.

Molecular Properties

Compound Name6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1]benzothiolo[2,3-b]indole
PubChem CID146631411
Molecular FormulaC33H20N4S
Molecular Weight504.62 g/mol
Exact Mass504.14
IUPAC Name6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1]benzothiolo[2,3-b]indole
SMILESc1cc(-n2c3ccccc3c3c4ccccc4sc32)cc(-n2c3ccccc3n3c4ccccc4nc23)c1
InChIInChI=1S/C33H20N4S/c1-4-15-26-23(12-1)31-24-13-2-8-19-30(24)38-32(31)35(26)21-10-9-11-22(20-21)36-28-17-6-7-18-29(28)37-27-16-5-3-14-25(27)34-33(36)37/h1-20H
InChIKeyHTJGHGSQLOVBCI-UHFFFAOYSA-N
XLogP8.74
TPSA27.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-[3-[6-phenyl-2-(6-phenylindolo[2,3-b]indol-5-yl)indolo[2,3-b]indol-5-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 146631705
17-dibenzothiophen-2-yl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaene
CID 122546169
5-[3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-carbazol-9-ylphenoxy]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 169289282
bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-diphenylsilane
CID 153462912
4-carbazol-9-yl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene
CID 122546209
4-carbazol-9-yl-17-(8-carbazol-9-yldibenzothiophen-2-yl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene
CID 122546124
17-(3-indolo[1,2-a]benzimidazol-10-ylphenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaene
CID 138571403
[3-[3,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]phenyl]-triphenylsilane
CID 171405556
2-[8-(4-fluorocarbazol-9-yl)dibenzothiophen-2-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole
CID 121419643
5-[3-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-phenylcarbazol-9-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 169077515
5-[3-(6-carbazol-9-yl-2-pyridinyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 140932542

Frequently Asked Questions

What is the IUPAC name of 6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1]benzothiolo[2,3-b]indole?
The IUPAC name of 6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1]benzothiolo[2,3-b]indole (CID 146631411) is 6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1]benzothiolo[2,3-b]indole.
What is the SMILES notation for 6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1]benzothiolo[2,3-b]indole?
The canonical SMILES for 6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1]benzothiolo[2,3-b]indole is c1cc(-n2c3ccccc3c3c4ccccc4sc32)cc(-n2c3ccccc3n3c4ccccc4nc23)c1.
What is the InChIKey of 6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1]benzothiolo[2,3-b]indole?
The InChIKey is HTJGHGSQLOVBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N4S/c1-4-15-26-23(12-1)31-24-13-2-8-19-30(24)38-32(31)35(26)21-10-9-11-22(20-21)36-28-17-6-7-18-29(28)37-27-16-5-3-14-25(27)34-33(36)37/h1-20H.
What are the key properties of 6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1]benzothiolo[2,3-b]indole?
6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1]benzothiolo[2,3-b]indole has a molecular weight of 504.62 g/mol, XLogP of 8.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1]benzothiolo[2,3-b]indole is sourced from PubChem (CID 146631411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).