1-[3-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine

C47H27N3OS — CID 122594918

IUPAC1-[3-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc2c(c1)oc1cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5nccc6c5sc5ccccc56)ccc43)ccc12
InChIInChI=1S/C47H27N3OS/c1-5-13-39-31(9-1)37-25-28(17-21-41(37)49(39)30-19-20-34-33-11-3-7-15-43(33)51-44(34)27-30)29-18-22-42-38(26-29)32-10-2-6-14-40(32)50(42)47-46-36(23-24-48-47)35-12-4-8-16-45(35)52-46/h1-27H
InChIKeyJLNBUYDLSHAQRU-UHFFFAOYSA-N
MW681.82 g/mol
LogP13.21
Rot. Bonds3

About 1-[3-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine

1-[3-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 122594918) has the molecular formula C47H27N3OS and a molecular weight of 681.82 g/mol. Its IUPAC name is 1-[3-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-[3-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
PubChem CID122594918
Molecular FormulaC47H27N3OS
Molecular Weight681.82 g/mol
Exact Mass681.19
IUPAC Name1-[3-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc2c(c1)oc1cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5nccc6c5sc5ccccc56)ccc43)ccc12
InChIInChI=1S/C47H27N3OS/c1-5-13-39-31(9-1)37-25-28(17-21-41(37)49(39)30-19-20-34-33-11-3-7-15-43(33)51-44(34)27-30)29-18-22-42-38(26-29)32-10-2-6-14-40(32)50(42)47-46-36(23-24-48-47)35-12-4-8-16-45(35)52-46/h1-27H
InChIKeyJLNBUYDLSHAQRU-UHFFFAOYSA-N
XLogP13.21
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-[3-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine (CID 122594918) is 1-[3-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-[3-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-[3-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine is c1ccc2c(c1)oc1cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5nccc6c5sc5ccccc56)ccc43)ccc12.
What is the InChIKey of 1-[3-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is JLNBUYDLSHAQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3OS/c1-5-13-39-31(9-1)37-25-28(17-21-41(37)49(39)30-19-20-34-33-11-3-7-15-43(33)51-44(34)27-30)29-18-22-42-38(26-29)32-10-2-6-14-40(32)50(42)47-46-36(23-24-48-47)35-12-4-8-16-45(35)52-46/h1-27H.
What are the key properties of 1-[3-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine?
1-[3-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 681.82 g/mol, XLogP of 13.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 122594918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).