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

C46H29N3O — CID 129254550

IUPAC12-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H29N3O/c1-3-13-31(14-4-1)40-29-41(48-46(47-40)32-15-5-2-6-16-32)35-18-8-7-17-34(35)30-23-25-33(26-24-30)49-42-21-11-9-19-36(42)38-27-28-39-37-20-10-12-22-43(37)50-45(39)44(38)49/h1-29H
InChIKeyCXYAXRSYRHXNSP-UHFFFAOYSA-N
MW639.76 g/mol
LogP12.14
Rot. Bonds5

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

12-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 129254550) has the molecular formula C46H29N3O and a molecular weight of 639.76 g/mol. Its IUPAC name is 12-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
PubChem CID129254550
Molecular FormulaC46H29N3O
Molecular Weight639.76 g/mol
Exact Mass639.23
IUPAC Name12-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H29N3O/c1-3-13-31(14-4-1)40-29-41(48-46(47-40)32-15-5-2-6-16-32)35-18-8-7-17-34(35)30-23-25-33(26-24-30)49-42-21-11-9-19-36(42)38-27-28-39-37-20-10-12-22-43(37)50-45(39)44(38)49/h1-29H
InChIKeyCXYAXRSYRHXNSP-UHFFFAOYSA-N
XLogP12.14
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[4-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 150624614
12-dibenzofuran-4-yl-11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]indolo[2,3-a]carbazole
CID 121385253
1-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole
CID 118153889
11-(4-dibenzofuran-4-ylphenyl)-12-(4,6-diphenylpyrimidin-2-yl)indolo[2,3-a]carbazole
CID 118595440
9-(4-dibenzofuran-4-ylphenyl)-2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 118149434
4-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzonitrile
CID 126627638
12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126580353
12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole
CID 90085604
9-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-3-yl]carbazole;9-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-3-yl]-2-phenylcarbazole;12-[9-(4-phenylquinolin-2-yl)dibenzofuran-3-yl]-[1]benzofuro[2,3-a]carbazole
CID 162097634
5-[4-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 146407362
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

Frequently Asked Questions

What is the IUPAC name of 12-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole (CID 129254550) is 12-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2cc(-c3ccccc3-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 12-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is CXYAXRSYRHXNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3O/c1-3-13-31(14-4-1)40-29-41(48-46(47-40)32-15-5-2-6-16-32)35-18-8-7-17-34(35)30-23-25-33(26-24-30)49-42-21-11-9-19-36(42)38-27-28-39-37-20-10-12-22-43(37)50-45(39)44(38)49/h1-29H.
What are the key properties of 12-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole?
12-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 639.76 g/mol, XLogP of 12.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 129254550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).