12-[3-[2,3-bis(4-fluorophenyl)-8-phenylpyrazino[2,3-d]pyridazin-5-yl]phenyl]-[1]benzofuro[2,3-a]carbazole

C48H27F2N5O — CID 134578897

IUPAC12-[3-[2,3-bis(4-fluorophenyl)-8-phenylpyrazino[2,3-d]pyridazin-5-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESFc1ccc(-c2nc3c(-c4ccccc4)nnc(-c4cccc(-n5c6ccccc6c6ccc7c8ccccc8oc7c65)c4)c3nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C48H27F2N5O/c49-32-21-17-29(18-22-32)41-42(30-19-23-33(50)24-20-30)52-46-44(54-53-43(45(46)51-41)28-9-2-1-3-10-28)31-11-8-12-34(27-31)55-39-15-6-4-13-35(39)37-25-26-38-36-14-5-7-16-40(36)56-48(38)47(37)55/h1-27H
InChIKeyVFLNTLPHQPSSOO-UHFFFAOYSA-N
MW727.77 g/mol
LogP12.36
Rot. Bonds5

About 12-[3-[2,3-bis(4-fluorophenyl)-8-phenylpyrazino[2,3-d]pyridazin-5-yl]phenyl]-[1]benzofuro[2,3-a]carbazole

12-[3-[2,3-bis(4-fluorophenyl)-8-phenylpyrazino[2,3-d]pyridazin-5-yl]phenyl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 134578897) has the molecular formula C48H27F2N5O and a molecular weight of 727.77 g/mol. Its IUPAC name is 12-[3-[2,3-bis(4-fluorophenyl)-8-phenylpyrazino[2,3-d]pyridazin-5-yl]phenyl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-[3-[2,3-bis(4-fluorophenyl)-8-phenylpyrazino[2,3-d]pyridazin-5-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
PubChem CID134578897
Molecular FormulaC48H27F2N5O
Molecular Weight727.77 g/mol
Exact Mass727.22
IUPAC Name12-[3-[2,3-bis(4-fluorophenyl)-8-phenylpyrazino[2,3-d]pyridazin-5-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESFc1ccc(-c2nc3c(-c4ccccc4)nnc(-c4cccc(-n5c6ccccc6c6ccc7c8ccccc8oc7c65)c4)c3nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C48H27F2N5O/c49-32-21-17-29(18-22-32)41-42(30-19-23-33(50)24-20-30)52-46-44(54-53-43(45(46)51-41)28-9-2-1-3-10-28)31-11-8-12-34(27-31)55-39-15-6-4-13-35(39)37-25-26-38-36-14-5-7-16-40(36)56-48(38)47(37)55/h1-27H
InChIKeyVFLNTLPHQPSSOO-UHFFFAOYSA-N
XLogP12.36
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.77
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

12-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-a]carbazole
CID 122548581
12-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166510073
12-[3-[2,6-bis[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126630911
12-[3-[6-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]quinazolin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126631023
12-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 163763332
12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 176780527
12-[3-[1-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 146227203
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole
CID 126580447
12-[3-(4-phenylphenyl)phenyl]-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 163675437
12-dibenzofuran-4-yl-11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385266
15-phenyl-11-[4-(6-phenyl-2-pyridinyl)phenyl]-18-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 129141926
12-[4-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 150624614

Frequently Asked Questions

What is the IUPAC name of 12-[3-[2,3-bis(4-fluorophenyl)-8-phenylpyrazino[2,3-d]pyridazin-5-yl]phenyl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-[3-[2,3-bis(4-fluorophenyl)-8-phenylpyrazino[2,3-d]pyridazin-5-yl]phenyl]-[1]benzofuro[2,3-a]carbazole (CID 134578897) is 12-[3-[2,3-bis(4-fluorophenyl)-8-phenylpyrazino[2,3-d]pyridazin-5-yl]phenyl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-[3-[2,3-bis(4-fluorophenyl)-8-phenylpyrazino[2,3-d]pyridazin-5-yl]phenyl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-[3-[2,3-bis(4-fluorophenyl)-8-phenylpyrazino[2,3-d]pyridazin-5-yl]phenyl]-[1]benzofuro[2,3-a]carbazole is Fc1ccc(-c2nc3c(-c4ccccc4)nnc(-c4cccc(-n5c6ccccc6c6ccc7c8ccccc8oc7c65)c4)c3nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 12-[3-[2,3-bis(4-fluorophenyl)-8-phenylpyrazino[2,3-d]pyridazin-5-yl]phenyl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is VFLNTLPHQPSSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27F2N5O/c49-32-21-17-29(18-22-32)41-42(30-19-23-33(50)24-20-30)52-46-44(54-53-43(45(46)51-41)28-9-2-1-3-10-28)31-11-8-12-34(27-31)55-39-15-6-4-13-35(39)37-25-26-38-36-14-5-7-16-40(36)56-48(38)47(37)55/h1-27H.
What are the key properties of 12-[3-[2,3-bis(4-fluorophenyl)-8-phenylpyrazino[2,3-d]pyridazin-5-yl]phenyl]-[1]benzofuro[2,3-a]carbazole?
12-[3-[2,3-bis(4-fluorophenyl)-8-phenylpyrazino[2,3-d]pyridazin-5-yl]phenyl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 727.77 g/mol, XLogP of 12.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[2,3-bis(4-fluorophenyl)-8-phenylpyrazino[2,3-d]pyridazin-5-yl]phenyl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 134578897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).