2-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole

C59H37N3OS — CID 118507790

IUPAC2-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
SMILESCc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(-c2cccc3oc4ccc(-c5ccc6c(c5)c5c7sc8ccccc8c7ccc5n6-c5ccccc5)cc4c23)cc1
InChIInChI=1S/C59H37N3OS/c1-36-56(38-14-5-2-6-15-38)60-59(40-16-7-3-8-17-40)61-57(36)39-26-24-37(25-27-39)44-21-13-22-52-54(44)48-35-42(29-33-51(48)63-52)41-28-31-49-47(34-41)55-50(62(49)43-18-9-4-10-19-43)32-30-46-45-20-11-12-23-53(45)64-58(46)55/h2-35H,1H3
InChIKeyCQUMYDBJQLSOKK-UHFFFAOYSA-N
MW836.03 g/mol
LogP16.48
Rot. Bonds6

About 2-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole

2-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole (PubChem CID 118507790) has the molecular formula C59H37N3OS and a molecular weight of 836.03 g/mol. Its IUPAC name is 2-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name2-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
PubChem CID118507790
Molecular FormulaC59H37N3OS
Molecular Weight836.03 g/mol
Exact Mass835.27
IUPAC Name2-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
SMILESCc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(-c2cccc3oc4ccc(-c5ccc6c(c5)c5c7sc8ccccc8c7ccc5n6-c5ccccc5)cc4c23)cc1
InChIInChI=1S/C59H37N3OS/c1-36-56(38-14-5-2-6-15-38)60-59(40-16-7-3-8-17-40)61-57(36)39-26-24-37(25-27-39)44-21-13-22-52-54(44)48-35-42(29-33-51(48)63-52)41-28-31-49-47(34-41)55-50(62(49)43-18-9-4-10-19-43)32-30-46-45-20-11-12-23-53(45)64-58(46)55/h2-35H,1H3
InChIKeyCQUMYDBJQLSOKK-UHFFFAOYSA-N
XLogP16.48
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.03
LogP ≤ 516.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 2-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole (CID 118507790) is 2-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 2-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 2-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole is Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(-c2cccc3oc4ccc(-c5ccc6c(c5)c5c7sc8ccccc8c7ccc5n6-c5ccccc5)cc4c23)cc1.
What is the InChIKey of 2-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is CQUMYDBJQLSOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3OS/c1-36-56(38-14-5-2-6-15-38)60-59(40-16-7-3-8-17-40)61-57(36)39-26-24-37(25-27-39)44-21-13-22-52-54(44)48-35-42(29-33-51(48)63-52)41-28-31-49-47(34-41)55-50(62(49)43-18-9-4-10-19-43)32-30-46-45-20-11-12-23-53(45)64-58(46)55/h2-35H,1H3.
What are the key properties of 2-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
2-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 836.03 g/mol, XLogP of 16.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 118507790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).