2-(9-dibenzofuran-4-yl-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)-3-phenyl-[1]benzofuro[2,3-b]pyrazine

C48H27N3O2 — CID 149225679

IUPAC2-(9-dibenzofuran-4-yl-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)-3-phenyl-[1]benzofuro[2,3-b]pyrazine
SMILESc1ccc(-c2nc3oc4ccccc4c3nc2-n2c3cc(-c4cccc5c4oc4ccccc45)c4ccccc4c3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C48H27N3O2/c1-2-14-29(15-3-1)43-47(49-44-36-20-9-11-24-41(36)53-48(44)50-43)51-39-27-38(35-22-12-21-34-32-18-8-10-23-40(32)52-46(34)35)31-17-6-7-19-33(31)42(39)37-26-25-28-13-4-5-16-30(28)45(37)51/h1-27H
InChIKeyXJHVUNDIONSQSD-UHFFFAOYSA-N
MW677.76 g/mol
LogP13.01
Rot. Bonds3

About 2-(9-dibenzofuran-4-yl-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)-3-phenyl-[1]benzofuro[2,3-b]pyrazine

2-(9-dibenzofuran-4-yl-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)-3-phenyl-[1]benzofuro[2,3-b]pyrazine (PubChem CID 149225679) has the molecular formula C48H27N3O2 and a molecular weight of 677.76 g/mol. Its IUPAC name is 2-(9-dibenzofuran-4-yl-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)-3-phenyl-[1]benzofuro[2,3-b]pyrazine.

Molecular Properties

Compound Name2-(9-dibenzofuran-4-yl-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)-3-phenyl-[1]benzofuro[2,3-b]pyrazine
PubChem CID149225679
Molecular FormulaC48H27N3O2
Molecular Weight677.76 g/mol
Exact Mass677.21
IUPAC Name2-(9-dibenzofuran-4-yl-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)-3-phenyl-[1]benzofuro[2,3-b]pyrazine
SMILESc1ccc(-c2nc3oc4ccccc4c3nc2-n2c3cc(-c4cccc5c4oc4ccccc45)c4ccccc4c3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C48H27N3O2/c1-2-14-29(15-3-1)43-47(49-44-36-20-9-11-24-41(36)53-48(44)50-43)51-39-27-38(35-22-12-21-34-32-18-8-10-23-40(32)52-46(34)35)31-17-6-7-19-33(31)42(39)37-26-25-28-13-4-5-16-30(28)45(37)51/h1-27H
InChIKeyXJHVUNDIONSQSD-UHFFFAOYSA-N
XLogP13.01
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.76
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(9-dibenzofuran-4-yl-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)-3-phenyl-[1]benzofuro[2,3-b]pyrazine with MolForge

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Related Compounds

2-[9-(9,9-dimethylfluoren-3-yl)-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]-3-phenyl-[1]benzofuro[2,3-b]pyrazine
CID 147981844
2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-phenanthren-3-yl-[1]benzofuro[2,3-b]pyrazine
CID 162472750
4-dibenzofuran-4-yl-5-(3-phenylquinoxalin-2-yl)benzo[b]carbazole
CID 142569867
9-dibenzofuran-4-yl-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 129149709
8-dibenzofuran-3-yl-7-(3-phenylquinoxalin-2-yl)benzo[c]carbazole
CID 142570474
12-(3-dibenzofuran-4-ylquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 139361745
8-dibenzofuran-2-yl-7-(3-phenylquinoxalin-2-yl)benzo[c]carbazole
CID 142571164
2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzofuran-3-yl-[1]benzofuro[2,3-b]pyrazine
CID 162473026
28-(4-dibenzofuran-4-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 131980150
2-(3-azaheptacyclo[14.10.1.02,14.04,13.05,10.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 163427482
12-(3-phenylquinoxalin-2-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 155020585
10-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-11-(4-phenylquinazolin-2-yl)benzo[a]carbazole
CID 142568640

Frequently Asked Questions

What is the IUPAC name of 2-(9-dibenzofuran-4-yl-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)-3-phenyl-[1]benzofuro[2,3-b]pyrazine?
The IUPAC name of 2-(9-dibenzofuran-4-yl-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)-3-phenyl-[1]benzofuro[2,3-b]pyrazine (CID 149225679) is 2-(9-dibenzofuran-4-yl-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)-3-phenyl-[1]benzofuro[2,3-b]pyrazine.
What is the SMILES notation for 2-(9-dibenzofuran-4-yl-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)-3-phenyl-[1]benzofuro[2,3-b]pyrazine?
The canonical SMILES for 2-(9-dibenzofuran-4-yl-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)-3-phenyl-[1]benzofuro[2,3-b]pyrazine is c1ccc(-c2nc3oc4ccccc4c3nc2-n2c3cc(-c4cccc5c4oc4ccccc45)c4ccccc4c3c3ccc4ccccc4c32)cc1.
What is the InChIKey of 2-(9-dibenzofuran-4-yl-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)-3-phenyl-[1]benzofuro[2,3-b]pyrazine?
The InChIKey is XJHVUNDIONSQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3O2/c1-2-14-29(15-3-1)43-47(49-44-36-20-9-11-24-41(36)53-48(44)50-43)51-39-27-38(35-22-12-21-34-32-18-8-10-23-40(32)52-46(34)35)31-17-6-7-19-33(31)42(39)37-26-25-28-13-4-5-16-30(28)45(37)51/h1-27H.
What are the key properties of 2-(9-dibenzofuran-4-yl-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)-3-phenyl-[1]benzofuro[2,3-b]pyrazine?
2-(9-dibenzofuran-4-yl-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)-3-phenyl-[1]benzofuro[2,3-b]pyrazine has a molecular weight of 677.76 g/mol, XLogP of 13.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-dibenzofuran-4-yl-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)-3-phenyl-[1]benzofuro[2,3-b]pyrazine is sourced from PubChem (CID 149225679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).