2-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)carbazol-3-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole

C55H36N4S — CID 67701216

IUPAC2-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)carbazol-3-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c(c5)c5ccccc5n6-c5nccc(-c6cccc7c6sc6ccccc67)n5)ccc4n(-c4ccccc4)c3cc21
InChIInChI=1S/C55H36N4S/c1-55(2)45-20-9-6-15-36(45)41-31-44-43-30-34(23-25-49(43)58(51(44)32-46(41)55)35-13-4-3-5-14-35)33-24-26-50-42(29-33)37-16-7-10-21-48(37)59(50)54-56-28-27-47(57-54)40-19-12-18-39-38-17-8-11-22-52(38)60-53(39)40/h3-32H,1-2H3
InChIKeyRRYOMVRUDMIVKB-UHFFFAOYSA-N
MW784.99 g/mol
LogP14.68
Rot. Bonds4

About 2-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)carbazol-3-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole

2-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)carbazol-3-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole (PubChem CID 67701216) has the molecular formula C55H36N4S and a molecular weight of 784.99 g/mol. Its IUPAC name is 2-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)carbazol-3-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole.

Molecular Properties

Compound Name2-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)carbazol-3-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
PubChem CID67701216
Molecular FormulaC55H36N4S
Molecular Weight784.99 g/mol
Exact Mass784.27
IUPAC Name2-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)carbazol-3-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c(c5)c5ccccc5n6-c5nccc(-c6cccc7c6sc6ccccc67)n5)ccc4n(-c4ccccc4)c3cc21
InChIInChI=1S/C55H36N4S/c1-55(2)45-20-9-6-15-36(45)41-31-44-43-30-34(23-25-49(43)58(51(44)32-46(41)55)35-13-4-3-5-14-35)33-24-26-50-42(29-33)37-16-7-10-21-48(37)59(50)54-56-28-27-47(57-54)40-19-12-18-39-38-17-8-11-22-52(38)60-53(39)40/h3-32H,1-2H3
InChIKeyRRYOMVRUDMIVKB-UHFFFAOYSA-N
XLogP14.68
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.99
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)carbazol-3-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole?
The IUPAC name of 2-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)carbazol-3-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole (CID 67701216) is 2-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)carbazol-3-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole.
What is the SMILES notation for 2-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)carbazol-3-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole?
The canonical SMILES for 2-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)carbazol-3-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c(c5)c5ccccc5n6-c5nccc(-c6cccc7c6sc6ccccc67)n5)ccc4n(-c4ccccc4)c3cc21.
What is the InChIKey of 2-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)carbazol-3-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole?
The InChIKey is RRYOMVRUDMIVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N4S/c1-55(2)45-20-9-6-15-36(45)41-31-44-43-30-34(23-25-49(43)58(51(44)32-46(41)55)35-13-4-3-5-14-35)33-24-26-50-42(29-33)37-16-7-10-21-48(37)59(50)54-56-28-27-47(57-54)40-19-12-18-39-38-17-8-11-22-52(38)60-53(39)40/h3-32H,1-2H3.
What are the key properties of 2-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)carbazol-3-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole?
2-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)carbazol-3-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole has a molecular weight of 784.99 g/mol, XLogP of 14.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)carbazol-3-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole is sourced from PubChem (CID 67701216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).