1-[8-[6-(6-imidazol-1-yldibenzofuran-2-yl)thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]imidazole

C40H22N4OS3 — CID 152814481

IUPAC1-[8-[6-(6-imidazol-1-yldibenzofuran-2-yl)thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]imidazole
SMILESc1cc(-n2ccnc2)c2oc3ccc(-c4cc5cc6sc(-c7ccc8sc9c(-n%10ccnc%10)cccc9c8c7)cc6cc5s4)cc3c2c1
InChIInChI=1S/C40H22N4OS3/c1-3-27-29-15-23(7-9-33(29)45-39(27)31(5-1)43-13-11-41-21-43)35-17-25-19-38-26(20-37(25)46-35)18-36(47-38)24-8-10-34-30(16-24)28-4-2-6-32(40(28)48-34)44-14-12-42-22-44/h1-22H
InChIKeySSCJSIUGPJBZRV-UHFFFAOYSA-N
MW670.84 g/mol
LogP12.09
Rot. Bonds4

About 1-[8-[6-(6-imidazol-1-yldibenzofuran-2-yl)thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]imidazole

1-[8-[6-(6-imidazol-1-yldibenzofuran-2-yl)thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]imidazole (PubChem CID 152814481) has the molecular formula C40H22N4OS3 and a molecular weight of 670.84 g/mol. Its IUPAC name is 1-[8-[6-(6-imidazol-1-yldibenzofuran-2-yl)thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]imidazole.

Molecular Properties

Compound Name1-[8-[6-(6-imidazol-1-yldibenzofuran-2-yl)thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]imidazole
PubChem CID152814481
Molecular FormulaC40H22N4OS3
Molecular Weight670.84 g/mol
Exact Mass670.10
IUPAC Name1-[8-[6-(6-imidazol-1-yldibenzofuran-2-yl)thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]imidazole
SMILESc1cc(-n2ccnc2)c2oc3ccc(-c4cc5cc6sc(-c7ccc8sc9c(-n%10ccnc%10)cccc9c8c7)cc6cc5s4)cc3c2c1
InChIInChI=1S/C40H22N4OS3/c1-3-27-29-15-23(7-9-33(29)45-39(27)31(5-1)43-13-11-41-21-43)35-17-25-19-38-26(20-37(25)46-35)18-36(47-38)24-8-10-34-30(16-24)28-4-2-6-32(40(28)48-34)44-14-12-42-22-44/h1-22H
InChIKeySSCJSIUGPJBZRV-UHFFFAOYSA-N
XLogP12.09
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.84
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

9-[8-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]dibenzofuran-4-yl]carbazole
CID 169011254
2-[2-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519656
9-[8-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole
CID 166952650
3-(6-carbazol-9-yl-8-phenyldibenzofuran-2-yl)-9-dibenzothiophen-4-ylcarbazole
CID 155379459
9-(8-dibenzofuran-2-yldibenzothiophen-4-yl)-3,6-dimethylcarbazole
CID 149098591
7-phenyl-16-[5-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)thieno[3,2-b]thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 58004200
9-[8-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]dibenzofuran-4-yl]carbazole
CID 169010894
9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl]carbazole
CID 146664357
2-dibenzothiophen-4-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine
CID 148788297
9-[6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole
CID 169011085
2-[8-(10-naphtho[1,2-b][1]benzofuran-8-ylanthracen-9-yl)dibenzothiophen-4-yl]-8-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 175611464
2-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[3-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-17-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167698490

Frequently Asked Questions

What is the IUPAC name of 1-[8-[6-(6-imidazol-1-yldibenzofuran-2-yl)thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]imidazole?
The IUPAC name of 1-[8-[6-(6-imidazol-1-yldibenzofuran-2-yl)thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]imidazole (CID 152814481) is 1-[8-[6-(6-imidazol-1-yldibenzofuran-2-yl)thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]imidazole.
What is the SMILES notation for 1-[8-[6-(6-imidazol-1-yldibenzofuran-2-yl)thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]imidazole?
The canonical SMILES for 1-[8-[6-(6-imidazol-1-yldibenzofuran-2-yl)thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]imidazole is c1cc(-n2ccnc2)c2oc3ccc(-c4cc5cc6sc(-c7ccc8sc9c(-n%10ccnc%10)cccc9c8c7)cc6cc5s4)cc3c2c1.
What is the InChIKey of 1-[8-[6-(6-imidazol-1-yldibenzofuran-2-yl)thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]imidazole?
The InChIKey is SSCJSIUGPJBZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4OS3/c1-3-27-29-15-23(7-9-33(29)45-39(27)31(5-1)43-13-11-41-21-43)35-17-25-19-38-26(20-37(25)46-35)18-36(47-38)24-8-10-34-30(16-24)28-4-2-6-32(40(28)48-34)44-14-12-42-22-44/h1-22H.
What are the key properties of 1-[8-[6-(6-imidazol-1-yldibenzofuran-2-yl)thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]imidazole?
1-[8-[6-(6-imidazol-1-yldibenzofuran-2-yl)thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]imidazole has a molecular weight of 670.84 g/mol, XLogP of 12.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[6-(6-imidazol-1-yldibenzofuran-2-yl)thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]imidazole is sourced from PubChem (CID 152814481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).