2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole

C29H18N2S — CID 170532031

IUPAC2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3cccc4c3sc3cc5ccccc5cc34)nc3ccccc32)cc1
InChIInChI=1S/C29H18N2S/c1-2-11-21(12-3-1)31-26-16-7-6-15-25(26)30-29(31)23-14-8-13-22-24-17-19-9-4-5-10-20(19)18-27(24)32-28(22)23/h1-18H
InChIKeyHBXFZPRDUUQOKA-UHFFFAOYSA-N
MW426.54 g/mol
LogP8.21
Rot. Bonds2

About 2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole

2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole (PubChem CID 170532031) has the molecular formula C29H18N2S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole
PubChem CID170532031
Molecular FormulaC29H18N2S
Molecular Weight426.54 g/mol
Exact Mass426.12
IUPAC Name2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3cccc4c3sc3cc5ccccc5cc34)nc3ccccc32)cc1
InChIInChI=1S/C29H18N2S/c1-2-11-21(12-3-1)31-26-16-7-6-15-25(26)30-29(31)23-14-8-13-22-24-17-19-9-4-5-10-20(19)18-27(24)32-28(22)23/h1-18H
InChIKeyHBXFZPRDUUQOKA-UHFFFAOYSA-N
XLogP8.21
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-dibenzothiophen-4-yl-2-ethylphenyl)-1-phenylbenzimidazole
CID 58309530
2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-phenylbenzimidazole
CID 152829273
1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole
CID 147237634
1-phenyl-2-[4-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzimidazole
CID 129257071
2-[4-[6-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole
CID 155356641
2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1-phenylbenzimidazole
CID 147878529
1-dibenzothiophen-2-yl-2-[8-(3,5-difluorophenyl)dibenzothiophen-4-yl]benzimidazole
CID 156659016
2-(1-benzothiophen-2-yl)-1-phenylbenzimidazole
CID 134337994
2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole
CID 59412563
1-dibenzothiophen-2-yl-2-(6-fluoro-8-phenyldibenzothiophen-4-yl)benzimidazole
CID 156657787
lithium 2-(1-phenylbenzimidazol-2-yl)phenolate
CID 118618865
2-(10-naphthalen-1-ylanthracen-9-yl)-1-phenylbenzimidazole
CID 170236367

Frequently Asked Questions

What is the IUPAC name of 2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole?
The IUPAC name of 2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole (CID 170532031) is 2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole.
What is the SMILES notation for 2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole?
The canonical SMILES for 2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole is c1ccc(-n2c(-c3cccc4c3sc3cc5ccccc5cc34)nc3ccccc32)cc1.
What is the InChIKey of 2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole?
The InChIKey is HBXFZPRDUUQOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N2S/c1-2-11-21(12-3-1)31-26-16-7-6-15-25(26)30-29(31)23-14-8-13-22-24-17-19-9-4-5-10-20(19)18-27(24)32-28(22)23/h1-18H.
What are the key properties of 2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole?
2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole has a molecular weight of 426.54 g/mol, XLogP of 8.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole is sourced from PubChem (CID 170532031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).