12-[9-(3-phenylphenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-a]carbazole

C42H25NOS — CID 170688666

IUPAC12-[9-(3-phenylphenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-a]carbazole
SMILESc1ccc(-c2cccc(-c3cccc4sc5c(-n6c7ccccc7c7ccc8oc9ccccc9c8c76)cccc5c34)c2)cc1
InChIInChI=1S/C42H25NOS/c1-2-11-26(12-3-1)27-13-8-14-28(25-27)29-17-10-22-38-39(29)33-18-9-20-35(42(33)45-38)43-34-19-6-4-15-30(34)31-23-24-37-40(41(31)43)32-16-5-7-21-36(32)44-37/h1-25H
InChIKeyUYOONCHGXOFWHE-UHFFFAOYSA-N
MW591.74 g/mol
LogP12.39
Rot. Bonds3

About 12-[9-(3-phenylphenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-a]carbazole

12-[9-(3-phenylphenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-a]carbazole (PubChem CID 170688666) has the molecular formula C42H25NOS and a molecular weight of 591.74 g/mol. Its IUPAC name is 12-[9-(3-phenylphenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

Compound Name12-[9-(3-phenylphenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-a]carbazole
PubChem CID170688666
Molecular FormulaC42H25NOS
Molecular Weight591.74 g/mol
Exact Mass591.17
IUPAC Name12-[9-(3-phenylphenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-a]carbazole
SMILESc1ccc(-c2cccc(-c3cccc4sc5c(-n6c7ccccc7c7ccc8oc9ccccc9c8c76)cccc5c34)c2)cc1
InChIInChI=1S/C42H25NOS/c1-2-11-26(12-3-1)27-13-8-14-28(25-27)29-17-10-22-38-39(29)33-18-9-20-35(42(33)45-38)43-34-19-6-4-15-30(34)31-23-24-37-40(41(31)43)32-16-5-7-21-36(32)44-37/h1-25H
InChIKeyUYOONCHGXOFWHE-UHFFFAOYSA-N
XLogP12.39
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

12-[3-phenyl-5-(3-phenylphenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 156674049
9-(9-dibenzofuran-2-yldibenzothiophen-4-yl)-3,6-diphenylcarbazole;9-(9-dibenzofuran-3-yldibenzothiophen-4-yl)-3,6-diphenylcarbazole;9-(9-dibenzofuran-4-yldibenzothiophen-4-yl)-3,6-diphenylcarbazole
CID 158920444
12-(7-dibenzothiophen-4-yldibenzofuran-4-yl)-[1]benzofuro[3,2-a]carbazole
CID 170277042
12-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 163773711
9-(9-dibenzofuran-3-yldibenzothiophen-4-yl)-3,6-dimethylcarbazole
CID 153011872
12-dibenzofuran-1-yl-5-dibenzothiophen-4-ylindolo[3,2-c]carbazole
CID 168744266
9-[7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzofuran-1-yl]carbazole
CID 169011119
12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
CID 129141729
9-[9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]dibenzothiophen-4-yl]carbazole
CID 169011214
9-(4-dibenzofuran-3-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828539
12-[9-(4-phenylphenyl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 170688634
9-(8-dibenzofuran-1-yldibenzothiophen-1-yl)carbazole
CID 170286447

Frequently Asked Questions

What is the IUPAC name of 12-[9-(3-phenylphenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-a]carbazole?
The IUPAC name of 12-[9-(3-phenylphenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-a]carbazole (CID 170688666) is 12-[9-(3-phenylphenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-a]carbazole.
What is the SMILES notation for 12-[9-(3-phenylphenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-a]carbazole?
The canonical SMILES for 12-[9-(3-phenylphenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-a]carbazole is c1ccc(-c2cccc(-c3cccc4sc5c(-n6c7ccccc7c7ccc8oc9ccccc9c8c76)cccc5c34)c2)cc1.
What is the InChIKey of 12-[9-(3-phenylphenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-a]carbazole?
The InChIKey is UYOONCHGXOFWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25NOS/c1-2-11-26(12-3-1)27-13-8-14-28(25-27)29-17-10-22-38-39(29)33-18-9-20-35(42(33)45-38)43-34-19-6-4-15-30(34)31-23-24-37-40(41(31)43)32-16-5-7-21-36(32)44-37/h1-25H.
What are the key properties of 12-[9-(3-phenylphenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-a]carbazole?
12-[9-(3-phenylphenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-a]carbazole has a molecular weight of 591.74 g/mol, XLogP of 12.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[9-(3-phenylphenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 170688666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).