12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole

C40H25N3O — CID 138649916

IUPAC12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole
SMILESc1ccc(-c2cc(-n3c4ccccc4c4c(-c5ccccc5)cc5oc6ccccc6c5c43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C40H25N3O/c1-4-14-26(15-5-1)31-24-35-38(30-21-11-13-23-34(30)44-35)39-37(31)29-20-10-12-22-33(29)43(39)36-25-32(27-16-6-2-7-17-27)41-40(42-36)28-18-8-3-9-19-28/h1-25H
InChIKeyQSJPYXBPXSAEGS-UHFFFAOYSA-N
MW563.66 g/mol
LogP10.47
Rot. Bonds4

About 12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole

12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole (PubChem CID 138649916) has the molecular formula C40H25N3O and a molecular weight of 563.66 g/mol. Its IUPAC name is 12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

Compound Name12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole
PubChem CID138649916
Molecular FormulaC40H25N3O
Molecular Weight563.66 g/mol
Exact Mass563.20
IUPAC Name12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole
SMILESc1ccc(-c2cc(-n3c4ccccc4c4c(-c5ccccc5)cc5oc6ccccc6c5c43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C40H25N3O/c1-4-14-26(15-5-1)31-24-35-38(30-21-11-13-23-34(30)44-35)39-37(31)29-20-10-12-22-33(29)43(39)36-25-32(27-16-6-2-7-17-27)41-40(42-36)28-18-8-3-9-19-28/h1-25H
InChIKeyQSJPYXBPXSAEGS-UHFFFAOYSA-N
XLogP10.47
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

12-(2,6-diphenylpyrimidin-4-yl)-6-phenyl-[1]benzofuro[3,2-a]carbazole
CID 138649917
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
5-dibenzothiophen-2-yl-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole
CID 134252561
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-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole
CID 90085604
9-[1-carbazol-9-yl-3-[4-[1,2-di(carbazol-9-yl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
CID 153300099
9-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-21-oxa-9-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 118635225
9-[1-carbazol-9-yl-3-(2,6-diphenyl-4-pyridinyl)dibenzofuran-2-yl]carbazole
CID 153300123
12-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-5-phenylindolo[3,2-c]carbazole
CID 134168984
18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-phenyl-21-oxa-9,18-diazaheptacyclo[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 118635349
10-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-1,10-diazaoctacyclo[17.12.1.02,7.08,32.09,17.011,16.020,25.026,31]dotriaconta-2,4,6,8,11,13,15,17,19(32),20,22,24,26,28,30-pentadecaene
CID 163686187
3-(4-carbazol-9-yl-6-phenylpyrimidin-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 146572869

Frequently Asked Questions

What is the IUPAC name of 12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole?
The IUPAC name of 12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole (CID 138649916) is 12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole.
What is the SMILES notation for 12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole?
The canonical SMILES for 12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole is c1ccc(-c2cc(-n3c4ccccc4c4c(-c5ccccc5)cc5oc6ccccc6c5c43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole?
The InChIKey is QSJPYXBPXSAEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3O/c1-4-14-26(15-5-1)31-24-35-38(30-21-11-13-23-34(30)44-35)39-37(31)29-20-10-12-22-33(29)43(39)36-25-32(27-16-6-2-7-17-27)41-40(42-36)28-18-8-3-9-19-28/h1-25H.
What are the key properties of 12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole?
12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole has a molecular weight of 563.66 g/mol, XLogP of 10.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 138649916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).