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

C42H25NOS — CID 170688634

IUPAC12-[9-(4-phenylphenyl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2ccc(-c3cccc4oc5c(-n6c7ccccc7c7ccc8c9ccccc9sc8c76)cccc5c34)cc2)cc1
InChIInChI=1S/C42H25NOS/c1-2-10-26(11-3-1)27-20-22-28(23-21-27)29-14-9-18-37-39(29)34-15-8-17-36(41(34)44-37)43-35-16-6-4-12-30(35)32-24-25-33-31-13-5-7-19-38(31)45-42(33)40(32)43/h1-25H
InChIKeyZWCMXBFPKAUDRO-UHFFFAOYSA-N
MW591.74 g/mol
LogP12.39
Rot. Bonds3

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

12-[9-(4-phenylphenyl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 170688634) has the molecular formula C42H25NOS and a molecular weight of 591.74 g/mol. Its IUPAC name is 12-[9-(4-phenylphenyl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[9-(4-phenylphenyl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID170688634
Molecular FormulaC42H25NOS
Molecular Weight591.74 g/mol
Exact Mass591.17
IUPAC Name12-[9-(4-phenylphenyl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2ccc(-c3cccc4oc5c(-n6c7ccccc7c7ccc8c9ccccc9sc8c76)cccc5c34)cc2)cc1
InChIInChI=1S/C42H25NOS/c1-2-10-26(11-3-1)27-20-22-28(23-21-27)29-14-9-18-37-39(29)34-15-8-17-36(41(34)44-37)43-35-16-6-4-12-30(35)32-24-25-33-31-13-5-7-19-38(31)45-42(33)40(32)43/h1-25H
InChIKeyZWCMXBFPKAUDRO-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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 166496051
9-(9-phenyldibenzofuran-4-yl)-1-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 170080349
2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162501389
12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 146395791
12-(7-dibenzothiophen-4-yldibenzofuran-4-yl)-[1]benzofuro[3,2-a]carbazole
CID 170277042
9-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-phenylcarbazole
CID 163656757
12-(3-dibenzofuran-1-yl-4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 171612078
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-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165045068
15-(4-dibenzofuran-4-ylphenyl)-9-thia-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-dibenzofuran-4-yl-9-thia-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-dibenzothiophen-4-ylphenyl)-9-thia-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-dibenzothiophen-4-yl-9-thia-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 159961314
5-[9-[3-methyl-4-(4-phenylphenyl)quinolin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole
CID 163504779
12-[3-dibenzofuran-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154946498

Frequently Asked Questions

What is the IUPAC name of 12-[9-(4-phenylphenyl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[9-(4-phenylphenyl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole (CID 170688634) is 12-[9-(4-phenylphenyl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[9-(4-phenylphenyl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[9-(4-phenylphenyl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2ccc(-c3cccc4oc5c(-n6c7ccccc7c7ccc8c9ccccc9sc8c76)cccc5c34)cc2)cc1.
What is the InChIKey of 12-[9-(4-phenylphenyl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is ZWCMXBFPKAUDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25NOS/c1-2-10-26(11-3-1)27-20-22-28(23-21-27)29-14-9-18-37-39(29)34-15-8-17-36(41(34)44-37)43-35-16-6-4-12-30(35)32-24-25-33-31-13-5-7-19-38(31)45-42(33)40(32)43/h1-25H.
What are the key properties of 12-[9-(4-phenylphenyl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole?
12-[9-(4-phenylphenyl)dibenzofuran-4-yl]-[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-[9-(4-phenylphenyl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 170688634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).