12-[9-(6,7-dihydrodibenzofuran-1-yl)dibenzothiophen-2-yl]-6a,11a-dihydro-[1]benzothiolo[2,3-a]carbazole

C42H27NOS2 — CID 170287540

IUPAC12-[9-(6,7-dihydrodibenzofuran-1-yl)dibenzothiophen-2-yl]-6a,11a-dihydro-[1]benzothiolo[2,3-a]carbazole
SMILESC1=Cc2c(oc3cccc(-c4cccc5sc6ccc(-n7c8c(c9ccccc97)C=CC7c9ccccc9SC87)cc6c45)c23)CC1
InChIInChI=1S/C42H27NOS2/c1-4-14-33-25(9-1)29-20-21-30-26-10-3-6-17-36(26)46-42(30)41(29)43(33)24-19-22-37-32(23-24)40-28(13-8-18-38(40)45-37)27-12-7-16-35-39(27)31-11-2-5-15-34(31)44-35/h1-4,6-14,16-23,30,42H,5,15H2
InChIKeyIWVYLMSUJAMLTR-UHFFFAOYSA-N
MW625.82 g/mol
LogP12.33
Rot. Bonds2

About 12-[9-(6,7-dihydrodibenzofuran-1-yl)dibenzothiophen-2-yl]-6a,11a-dihydro-[1]benzothiolo[2,3-a]carbazole

12-[9-(6,7-dihydrodibenzofuran-1-yl)dibenzothiophen-2-yl]-6a,11a-dihydro-[1]benzothiolo[2,3-a]carbazole (PubChem CID 170287540) has the molecular formula C42H27NOS2 and a molecular weight of 625.82 g/mol. Its IUPAC name is 12-[9-(6,7-dihydrodibenzofuran-1-yl)dibenzothiophen-2-yl]-6a,11a-dihydro-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[9-(6,7-dihydrodibenzofuran-1-yl)dibenzothiophen-2-yl]-6a,11a-dihydro-[1]benzothiolo[2,3-a]carbazole
PubChem CID170287540
Molecular FormulaC42H27NOS2
Molecular Weight625.82 g/mol
Exact Mass625.15
IUPAC Name12-[9-(6,7-dihydrodibenzofuran-1-yl)dibenzothiophen-2-yl]-6a,11a-dihydro-[1]benzothiolo[2,3-a]carbazole
SMILESC1=Cc2c(oc3cccc(-c4cccc5sc6ccc(-n7c8c(c9ccccc97)C=CC7c9ccccc9SC87)cc6c45)c23)CC1
InChIInChI=1S/C42H27NOS2/c1-4-14-33-25(9-1)29-20-21-30-26-10-3-6-17-36(26)46-42(30)41(29)43(33)24-19-22-37-32(23-24)40-28(13-8-18-38(40)45-37)27-12-7-16-35-39(27)31-11-2-5-15-34(31)44-35/h1-4,6-14,16-23,30,42H,5,15H2
InChIKeyIWVYLMSUJAMLTR-UHFFFAOYSA-N
XLogP12.33
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.82
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11-phenyl-12-(9-phenyldibenzothiophen-2-yl)-6a,11a-dihydroindolo[2,3-a]carbazole
CID 170287575
12-(9-dibenzofuran-1-yldibenzothiophen-3-yl)-11-phenyl-6a,11a-dihydroindolo[2,3-a]carbazole
CID 170287498
9-(9-dibenzofuran-1-yldibenzothiophen-2-yl)carbazole
CID 170278265
9-[9-[9-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-1-yl]dibenzothiophen-2-yl]-1,2-dihydrocarbazole
CID 163879853
4-dibenzothiophen-1-yl-9-[3-[4-(6,7-dihydrodibenzothiophen-1-yl)carbazol-9-yl]phenyl]carbazole
CID 163518743
9-[9-(4a,9b-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazole
CID 170278100
9-[8-(1,2-dihydrocarbazol-9-yl)dibenzothiophen-2-yl]carbazole
CID 118698975
9-dibenzothiophen-2-yl-4-(1,2-dihydrocarbazol-9-yl)carbazole
CID 137468008
9-(9-dibenzothiophen-2-yldibenzothiophen-2-yl)carbazole
CID 170688535
5-(9-dibenzofuran-4-yldibenzothiophen-2-yl)-7-phenylindolo[2,3-b]carbazole
CID 170688562
12-(7-dibenzofuran-4-yldibenzothiophen-3-yl)-11-phenyl-6a,11a-dihydroindolo[2,3-a]carbazole
CID 170279117
9-[9-(4a,9b-dihydrodibenzofuran-3-yl)dibenzothiophen-3-yl]carbazole
CID 170286309

Frequently Asked Questions

What is the IUPAC name of 12-[9-(6,7-dihydrodibenzofuran-1-yl)dibenzothiophen-2-yl]-6a,11a-dihydro-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[9-(6,7-dihydrodibenzofuran-1-yl)dibenzothiophen-2-yl]-6a,11a-dihydro-[1]benzothiolo[2,3-a]carbazole (CID 170287540) is 12-[9-(6,7-dihydrodibenzofuran-1-yl)dibenzothiophen-2-yl]-6a,11a-dihydro-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[9-(6,7-dihydrodibenzofuran-1-yl)dibenzothiophen-2-yl]-6a,11a-dihydro-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[9-(6,7-dihydrodibenzofuran-1-yl)dibenzothiophen-2-yl]-6a,11a-dihydro-[1]benzothiolo[2,3-a]carbazole is C1=Cc2c(oc3cccc(-c4cccc5sc6ccc(-n7c8c(c9ccccc97)C=CC7c9ccccc9SC87)cc6c45)c23)CC1.
What is the InChIKey of 12-[9-(6,7-dihydrodibenzofuran-1-yl)dibenzothiophen-2-yl]-6a,11a-dihydro-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is IWVYLMSUJAMLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NOS2/c1-4-14-33-25(9-1)29-20-21-30-26-10-3-6-17-36(26)46-42(30)41(29)43(33)24-19-22-37-32(23-24)40-28(13-8-18-38(40)45-37)27-12-7-16-35-39(27)31-11-2-5-15-34(31)44-35/h1-4,6-14,16-23,30,42H,5,15H2.
What are the key properties of 12-[9-(6,7-dihydrodibenzofuran-1-yl)dibenzothiophen-2-yl]-6a,11a-dihydro-[1]benzothiolo[2,3-a]carbazole?
12-[9-(6,7-dihydrodibenzofuran-1-yl)dibenzothiophen-2-yl]-6a,11a-dihydro-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 625.82 g/mol, XLogP of 12.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[9-(6,7-dihydrodibenzofuran-1-yl)dibenzothiophen-2-yl]-6a,11a-dihydro-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 170287540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).