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

C40H25N3O — CID 90085604

IUPAC12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2ccc(-c3cc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C40H25N3O/c1-3-11-26(12-4-1)27-19-21-28(22-20-27)34-25-37(42-40(41-34)29-13-5-2-6-14-29)43-35-17-9-7-15-30(35)32-23-24-33-31-16-8-10-18-36(31)44-39(33)38(32)43/h1-25H
InChIKeyAEMVCLJGJWIPCN-UHFFFAOYSA-N
MW563.66 g/mol
LogP10.47
Rot. Bonds4

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

12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 90085604) has the molecular formula C40H25N3O and a molecular weight of 563.66 g/mol. Its IUPAC name is 12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole
PubChem CID90085604
Molecular FormulaC40H25N3O
Molecular Weight563.66 g/mol
Exact Mass563.20
IUPAC Name12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2ccc(-c3cc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C40H25N3O/c1-3-11-26(12-4-1)27-19-21-28(22-20-27)34-25-37(42-40(41-34)29-13-5-2-6-14-29)43-35-17-9-7-15-30(35)32-23-24-33-31-16-8-10-18-36(31)44-39(33)38(32)43/h1-25H
InChIKeyAEMVCLJGJWIPCN-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-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole
CID 90085608
12-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-a]carbazole
CID 134427142
12-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 166953087
12-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 129254550
3-dibenzofuran-4-yl-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 122451711
12-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole;12-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole
CID 159993428
12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126580353
12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 121385306
12-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 146573160
12-dibenzofuran-4-yl-11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]indolo[2,3-a]carbazole
CID 121385253
12-(2,6-diphenylpyrimidin-4-yl)-6-phenyl-[1]benzofuro[3,2-a]carbazole
CID 138649917
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

Frequently Asked Questions

What is the IUPAC name of 12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole (CID 90085604) is 12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2ccc(-c3cc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is AEMVCLJGJWIPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3O/c1-3-11-26(12-4-1)27-19-21-28(22-20-27)34-25-37(42-40(41-34)29-13-5-2-6-14-29)43-35-17-9-7-15-30(35)32-23-24-33-31-16-8-10-18-36(31)44-39(33)38(32)43/h1-25H.
What are the key properties of 12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole?
12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-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-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 90085604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).