3-(4-tert-butylphenyl)-2-dibenzothiophen-4-ylbenzo[e]benzimidazole

C33H26N2S — CID 156657480

IUPAC3-(4-tert-butylphenyl)-2-dibenzothiophen-4-ylbenzo[e]benzimidazole
SMILESCC(C)(C)c1ccc(-n2c(-c3cccc4c3sc3ccccc34)nc3c4ccccc4ccc32)cc1
InChIInChI=1S/C33H26N2S/c1-33(2,3)22-16-18-23(19-17-22)35-28-20-15-21-9-4-5-10-24(21)30(28)34-32(35)27-13-8-12-26-25-11-6-7-14-29(25)36-31(26)27/h4-20H,1-3H3
InChIKeyWYLKPKAFGKZGMC-UHFFFAOYSA-N
MW482.65 g/mol
LogP9.51
Rot. Bonds2

About 3-(4-tert-butylphenyl)-2-dibenzothiophen-4-ylbenzo[e]benzimidazole

3-(4-tert-butylphenyl)-2-dibenzothiophen-4-ylbenzo[e]benzimidazole (PubChem CID 156657480) has the molecular formula C33H26N2S and a molecular weight of 482.65 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-dibenzothiophen-4-ylbenzo[e]benzimidazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-dibenzothiophen-4-ylbenzo[e]benzimidazole
PubChem CID156657480
Molecular FormulaC33H26N2S
Molecular Weight482.65 g/mol
Exact Mass482.18
IUPAC Name3-(4-tert-butylphenyl)-2-dibenzothiophen-4-ylbenzo[e]benzimidazole
SMILESCC(C)(C)c1ccc(-n2c(-c3cccc4c3sc3ccccc34)nc3c4ccccc4ccc32)cc1
InChIInChI=1S/C33H26N2S/c1-33(2,3)22-16-18-23(19-17-22)35-28-20-15-21-9-4-5-10-24(21)30(28)34-32(35)27-13-8-12-26-25-11-6-7-14-29(25)36-31(26)27/h4-20H,1-3H3
InChIKeyWYLKPKAFGKZGMC-UHFFFAOYSA-N
XLogP9.51
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline
CID 176644086
4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene
CID 87688457
3-dibenzothiophen-4-yl-9-(4-phenanthren-9-ylphenyl)carbazole
CID 87156674
1-(2-tert-butyl-6-phenylphenyl)-2-dibenzothiophen-4-ylbenzimidazole
CID 156657290
13-(4-dibenzothiophen-4-ylbenzo[h]quinazolin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 162472683
7-(4-dibenzothiophen-4-ylphenyl)-5-(4-phenanthren-9-ylphenyl)indolo[2,3-b]carbazole
CID 126579960
9-dibenzothiophen-4-yl-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole
CID 156657666
4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 66684505
3-dibenzothiophen-4-yl-6-naphthalen-1-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 87156604
12-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 121246467
9-anthracen-2-yl-3-dibenzothiophen-4-ylcarbazole
CID 87156475
3-dibenzothiophen-4-yl-6-naphthalen-1-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-dibenzothiophen-4-yl-6-naphthalen-2-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 160992916

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-dibenzothiophen-4-ylbenzo[e]benzimidazole?
The IUPAC name of 3-(4-tert-butylphenyl)-2-dibenzothiophen-4-ylbenzo[e]benzimidazole (CID 156657480) is 3-(4-tert-butylphenyl)-2-dibenzothiophen-4-ylbenzo[e]benzimidazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-dibenzothiophen-4-ylbenzo[e]benzimidazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-dibenzothiophen-4-ylbenzo[e]benzimidazole is CC(C)(C)c1ccc(-n2c(-c3cccc4c3sc3ccccc34)nc3c4ccccc4ccc32)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-dibenzothiophen-4-ylbenzo[e]benzimidazole?
The InChIKey is WYLKPKAFGKZGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2S/c1-33(2,3)22-16-18-23(19-17-22)35-28-20-15-21-9-4-5-10-24(21)30(28)34-32(35)27-13-8-12-26-25-11-6-7-14-29(25)36-31(26)27/h4-20H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-2-dibenzothiophen-4-ylbenzo[e]benzimidazole?
3-(4-tert-butylphenyl)-2-dibenzothiophen-4-ylbenzo[e]benzimidazole has a molecular weight of 482.65 g/mol, XLogP of 9.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-dibenzothiophen-4-ylbenzo[e]benzimidazole is sourced from PubChem (CID 156657480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).