2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine

C53H33N3O — CID 138746294

IUPAC2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5ccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)cc54)nc4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C53H33N3O/c1-3-16-34(17-4-1)35-18-15-19-36(32-35)49-51-50(43-25-10-14-29-48(43)57-51)55-52(54-49)56-46-28-13-9-24-41(46)42-31-30-38(33-47(42)56)53(37-20-5-2-6-21-37)44-26-11-7-22-39(44)40-23-8-12-27-45(40)53/h1-33H
InChIKeySZJVBUWZNFGRKH-UHFFFAOYSA-N
MW727.87 g/mol
LogP13.17
Rot. Bonds5

About 2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine

2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 138746294) has the molecular formula C53H33N3O and a molecular weight of 727.87 g/mol. Its IUPAC name is 2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID138746294
Molecular FormulaC53H33N3O
Molecular Weight727.87 g/mol
Exact Mass727.26
IUPAC Name2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5ccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)cc54)nc4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C53H33N3O/c1-3-16-34(17-4-1)35-18-15-19-36(32-35)49-51-50(43-25-10-14-29-48(43)57-51)55-52(54-49)56-46-28-13-9-24-41(46)42-31-30-38(33-47(42)56)53(37-20-5-2-6-21-37)44-26-11-7-22-39(44)40-23-8-12-27-45(40)53/h1-33H
InChIKeySZJVBUWZNFGRKH-UHFFFAOYSA-N
XLogP13.17
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.87
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(9-dibenzofuran-4-ylfluoren-9-yl)-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-7-(9-phenylfluoren-9-yl)carbazole;2-phenyl-7-(9-phenylfluoren-9-yl)-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 157317416
2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146391848
2-(15,15-diphenyl-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 118506527
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130333882
2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 129225033
2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433742
2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433546
2-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 155283266
7-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 130333880
4-(2-carbazol-9-ylphenyl)-2-(3,6-diphenylcarbazol-9-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 177271581
2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 167185289
triphenyl-[3-[4-phenyl-6-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]silane
CID 140762170

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 138746294) is 2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5ccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)cc54)nc4c3oc3ccccc34)c2)cc1.
What is the InChIKey of 2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is SZJVBUWZNFGRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3O/c1-3-16-34(17-4-1)35-18-15-19-36(32-35)49-51-50(43-25-10-14-29-48(43)57-51)55-52(54-49)56-46-28-13-9-24-41(46)42-31-30-38(33-47(42)56)53(37-20-5-2-6-21-37)44-26-11-7-22-39(44)40-23-8-12-27-45(40)53/h1-33H.
What are the key properties of 2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 727.87 g/mol, XLogP of 13.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 138746294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).