12-[6-dibenzofuran-2-yl-9-(1-phenylbenzimidazol-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole

C55H31N3O2S — CID 156574801

IUPAC12-[6-dibenzofuran-2-yl-9-(1-phenylbenzimidazol-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-n2c(-c3ccc(-c4ccc5oc6ccccc6c5c4)c4oc5c(-n6c7ccccc7c7ccc8c9ccccc9sc8c76)cccc5c34)nc3ccccc32)cc1
InChIInChI=1S/C55H31N3O2S/c1-2-13-33(14-3-1)57-45-21-9-7-19-43(45)56-55(57)41-29-26-34(32-25-30-48-42(31-32)36-16-5-10-23-47(36)59-48)53-50(41)40-18-12-22-46(52(40)60-53)58-44-20-8-4-15-35(44)38-27-28-39-37-17-6-11-24-49(37)61-54(39)51(38)58/h1-31H
InChIKeyPZNPXPVFKJYACS-UHFFFAOYSA-N
MW797.94 g/mol
LogP15.62
Rot. Bonds4

About 12-[6-dibenzofuran-2-yl-9-(1-phenylbenzimidazol-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole

12-[6-dibenzofuran-2-yl-9-(1-phenylbenzimidazol-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 156574801) has the molecular formula C55H31N3O2S and a molecular weight of 797.94 g/mol. Its IUPAC name is 12-[6-dibenzofuran-2-yl-9-(1-phenylbenzimidazol-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[6-dibenzofuran-2-yl-9-(1-phenylbenzimidazol-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID156574801
Molecular FormulaC55H31N3O2S
Molecular Weight797.94 g/mol
Exact Mass797.21
IUPAC Name12-[6-dibenzofuran-2-yl-9-(1-phenylbenzimidazol-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-n2c(-c3ccc(-c4ccc5oc6ccccc6c5c4)c4oc5c(-n6c7ccccc7c7ccc8c9ccccc9sc8c76)cccc5c34)nc3ccccc32)cc1
InChIInChI=1S/C55H31N3O2S/c1-2-13-33(14-3-1)57-45-21-9-7-19-43(45)56-55(57)41-29-26-34(32-25-30-48-42(31-32)36-16-5-10-23-47(36)59-48)53-50(41)40-18-12-22-46(52(40)60-53)58-44-20-8-4-15-35(44)38-27-28-39-37-17-6-11-24-49(37)61-54(39)51(38)58/h1-31H
InChIKeyPZNPXPVFKJYACS-UHFFFAOYSA-N
XLogP15.62
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.94
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

12-[6-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-11-phenylindolo[2,3-a]carbazole
CID 168721837
12-[6-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 156574969
9-[6-dibenzothiophen-1-yl-7-(1-phenylbenzimidazol-2-yl)dibenzofuran-4-yl]carbazole
CID 156574736
12-[9-(4-phenylphenyl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 170688634
12-(7-dibenzothiophen-4-yldibenzofuran-4-yl)-[1]benzofuro[3,2-a]carbazole
CID 170277042
2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1-phenylbenzimidazole
CID 146917038
12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 90085630
12-dibenzofuran-4-yl-11-[3-(3-phenylquinoxalin-2-yl)phenyl]indolo[2,3-a]carbazole;12-dibenzothiophen-4-yl-11-[3-(3-phenylquinoxalin-2-yl)phenyl]indolo[2,3-a]carbazole;12-(6-phenyldibenzofuran-4-yl)-11-[3-(3-phenylquinoxalin-2-yl)phenyl]indolo[2,3-a]carbazole;12-(6-phenyldibenzothiophen-4-yl)-11-[3-(3-phenylquinoxalin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 157093004
12,12-dimethyl-11-[9-(1-phenylbenzimidazol-2-yl)-6-(4-phenylphenyl)dibenzofuran-4-yl]indeno[2,1-a]carbazole
CID 156574722
9-dibenzofuran-4-yl-3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)carbazole;3-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-9-phenylcarbazole;9-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenyl]carbazole
CID 165067724
12-[3-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-(4-phenylquinazolin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 157438203
12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 146395791

Frequently Asked Questions

What is the IUPAC name of 12-[6-dibenzofuran-2-yl-9-(1-phenylbenzimidazol-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[6-dibenzofuran-2-yl-9-(1-phenylbenzimidazol-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole (CID 156574801) is 12-[6-dibenzofuran-2-yl-9-(1-phenylbenzimidazol-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[6-dibenzofuran-2-yl-9-(1-phenylbenzimidazol-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[6-dibenzofuran-2-yl-9-(1-phenylbenzimidazol-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-n2c(-c3ccc(-c4ccc5oc6ccccc6c5c4)c4oc5c(-n6c7ccccc7c7ccc8c9ccccc9sc8c76)cccc5c34)nc3ccccc32)cc1.
What is the InChIKey of 12-[6-dibenzofuran-2-yl-9-(1-phenylbenzimidazol-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is PZNPXPVFKJYACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31N3O2S/c1-2-13-33(14-3-1)57-45-21-9-7-19-43(45)56-55(57)41-29-26-34(32-25-30-48-42(31-32)36-16-5-10-23-47(36)59-48)53-50(41)40-18-12-22-46(52(40)60-53)58-44-20-8-4-15-35(44)38-27-28-39-37-17-6-11-24-49(37)61-54(39)51(38)58/h1-31H.
What are the key properties of 12-[6-dibenzofuran-2-yl-9-(1-phenylbenzimidazol-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole?
12-[6-dibenzofuran-2-yl-9-(1-phenylbenzimidazol-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 797.94 g/mol, XLogP of 15.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[6-dibenzofuran-2-yl-9-(1-phenylbenzimidazol-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 156574801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).