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

C42H25NOS — CID 171612078

IUPAC12-(3-dibenzofuran-1-yl-4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cc2-c2cccc3oc4ccccc4c23)cc1
InChIInChI=1S/C42H25NOS/c1-2-11-26(12-3-1)28-22-21-27(25-35(28)31-16-10-19-38-40(31)34-15-5-8-18-37(34)44-38)43-36-17-7-4-13-29(36)32-23-24-33-30-14-6-9-20-39(30)45-42(33)41(32)43/h1-25H
InChIKeyILTVFSHVTXKCJK-UHFFFAOYSA-N
MW591.74 g/mol
LogP12.39
Rot. Bonds3

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

12-(3-dibenzofuran-1-yl-4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 171612078) has the molecular formula C42H25NOS and a molecular weight of 591.74 g/mol. Its IUPAC name is 12-(3-dibenzofuran-1-yl-4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-(3-dibenzofuran-1-yl-4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
PubChem CID171612078
Molecular FormulaC42H25NOS
Molecular Weight591.74 g/mol
Exact Mass591.17
IUPAC Name12-(3-dibenzofuran-1-yl-4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cc2-c2cccc3oc4ccccc4c23)cc1
InChIInChI=1S/C42H25NOS/c1-2-11-26(12-3-1)28-22-21-27(25-35(28)31-16-10-19-38-40(31)34-15-5-8-18-37(34)44-38)43-36-17-7-4-13-29(36)32-23-24-33-30-14-6-9-20-39(30)45-42(33)41(32)43/h1-25H
InChIKeyILTVFSHVTXKCJK-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-dibenzofuran-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154946498
12-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 163773711
12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 166495980
15-(4-dibenzothiophen-4-ylphenyl)-9-oxa-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15-(9-phenylcarbazol-3-yl)-9-oxa-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15-[4-(9-phenylcarbazol-3-yl)phenyl]-9-oxa-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 158535789
12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole;2-phenyl-9-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;3-phenyl-9-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;9-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 161036897
12-[9-(4-phenylphenyl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 170688634
12-[9-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 167200852
9-(9-dibenzofuran-1-yldibenzothiophen-2-yl)carbazole
CID 170278265
3-carbazol-9-yl-9-(6-dibenzofuran-1-yldibenzothiophen-2-yl)carbazole
CID 146533063
5-(6-dibenzofuran-1-yldibenzothiophen-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 146533082
12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-a]carbazole;12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-a]carbazole;12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-a]carbazole;12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole;12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzothiolo[2,3-a]carbazole;12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole;12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 165043732
9-(4-dibenzofuran-1-yldibenzothiophen-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 139555563

Frequently Asked Questions

What is the IUPAC name of 12-(3-dibenzofuran-1-yl-4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-(3-dibenzofuran-1-yl-4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole (CID 171612078) is 12-(3-dibenzofuran-1-yl-4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-(3-dibenzofuran-1-yl-4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-(3-dibenzofuran-1-yl-4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cc2-c2cccc3oc4ccccc4c23)cc1.
What is the InChIKey of 12-(3-dibenzofuran-1-yl-4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is ILTVFSHVTXKCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25NOS/c1-2-11-26(12-3-1)28-22-21-27(25-35(28)31-16-10-19-38-40(31)34-15-5-8-18-37(34)44-38)43-36-17-7-4-13-29(36)32-23-24-33-30-14-6-9-20-39(30)45-42(33)41(32)43/h1-25H.
What are the key properties of 12-(3-dibenzofuran-1-yl-4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole?
12-(3-dibenzofuran-1-yl-4-phenylphenyl)-[1]benzothiolo[2,3-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-(3-dibenzofuran-1-yl-4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 171612078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).