5-dibenzothiophen-2-yl-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole

C46H27N3OS — CID 134252561

IUPAC5-dibenzothiophen-2-yl-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2cc(-n3c4ccccc4c4c(-c5ccc6sc7ccccc7c6c5)cc5c6ccccc6oc5c43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H27N3OS/c1-3-13-28(14-4-1)37-27-42(48-46(47-37)29-15-5-2-6-16-29)49-38-20-10-7-19-33(38)43-34(26-36-31-17-8-11-21-39(31)50-45(36)44(43)49)30-23-24-41-35(25-30)32-18-9-12-22-40(32)51-41/h1-27H
InChIKeyQHDDAEMZCFWQOC-UHFFFAOYSA-N
MW669.81 g/mol
LogP12.84
Rot. Bonds4

About 5-dibenzothiophen-2-yl-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole

5-dibenzothiophen-2-yl-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole (PubChem CID 134252561) has the molecular formula C46H27N3OS and a molecular weight of 669.81 g/mol. Its IUPAC name is 5-dibenzothiophen-2-yl-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name5-dibenzothiophen-2-yl-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole
PubChem CID134252561
Molecular FormulaC46H27N3OS
Molecular Weight669.81 g/mol
Exact Mass669.19
IUPAC Name5-dibenzothiophen-2-yl-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2cc(-n3c4ccccc4c4c(-c5ccc6sc7ccccc7c6c5)cc5c6ccccc6oc5c43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H27N3OS/c1-3-13-28(14-4-1)37-27-42(48-46(47-37)29-15-5-2-6-16-29)49-38-20-10-7-19-33(38)43-34(26-36-31-17-8-11-21-39(31)50-45(36)44(43)49)30-23-24-41-35(25-30)32-18-9-12-22-40(32)51-41/h1-27H
InChIKeyQHDDAEMZCFWQOC-UHFFFAOYSA-N
XLogP12.84
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.81
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole
CID 90085608
5-dibenzofuran-2-yl-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 134252535
21-(2,6-diphenylpyrimidin-4-yl)-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635139
18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 118634800
12-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole;12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole;12-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole;12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole
CID 159615614
5-[4-[6-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 146407363
12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole
CID 90085604
12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole
CID 138649916
4-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 158120432
4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 157201681
12-(2,6-diphenylpyrimidin-4-yl)-6-phenyl-[1]benzofuro[3,2-a]carbazole
CID 138649917
3-dibenzofuran-4-yl-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 122451711

Frequently Asked Questions

What is the IUPAC name of 5-dibenzothiophen-2-yl-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 5-dibenzothiophen-2-yl-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole (CID 134252561) is 5-dibenzothiophen-2-yl-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 5-dibenzothiophen-2-yl-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 5-dibenzothiophen-2-yl-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2cc(-n3c4ccccc4c4c(-c5ccc6sc7ccccc7c6c5)cc5c6ccccc6oc5c43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-dibenzothiophen-2-yl-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole?
The InChIKey is QHDDAEMZCFWQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3OS/c1-3-13-28(14-4-1)37-27-42(48-46(47-37)29-15-5-2-6-16-29)49-38-20-10-7-19-33(38)43-34(26-36-31-17-8-11-21-39(31)50-45(36)44(43)49)30-23-24-41-35(25-30)32-18-9-12-22-40(32)51-41/h1-27H.
What are the key properties of 5-dibenzothiophen-2-yl-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole?
5-dibenzothiophen-2-yl-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole has a molecular weight of 669.81 g/mol, XLogP of 12.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzothiophen-2-yl-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 134252561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).