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

C48H25N3O3 — CID 131980150

IUPAC28-(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
SMILESc1ccc2c(c1)ccc1c3c4ccccc4c4c5ccccc5oc4c3n(-c3nc(-c4cccc5c4oc4ccccc45)c4oc5ccccc5c4n3)c21
InChIInChI=1S/C48H25N3O3/c1-2-13-27-26(12-1)24-25-34-39-29-15-3-4-16-30(29)40-32-17-6-9-22-37(32)53-46(40)44(39)51(43(27)34)48-49-41-33-18-7-10-23-38(33)54-47(41)42(50-48)35-20-11-19-31-28-14-5-8-21-36(28)52-45(31)35/h1-25H
InChIKeyOVDLZYKAKFEUIW-UHFFFAOYSA-N
MW691.75 g/mol
LogP13.25
Rot. Bonds2

About 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

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 (PubChem CID 131980150) has the molecular formula C48H25N3O3 and a molecular weight of 691.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name28-(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
PubChem CID131980150
Molecular FormulaC48H25N3O3
Molecular Weight691.75 g/mol
Exact Mass691.19
IUPAC Name28-(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
SMILESc1ccc2c(c1)ccc1c3c4ccccc4c4c5ccccc5oc4c3n(-c3nc(-c4cccc5c4oc4ccccc45)c4oc5ccccc5c4n3)c21
InChIInChI=1S/C48H25N3O3/c1-2-13-27-26(12-1)24-25-34-39-29-15-3-4-16-30(29)40-32-17-6-9-22-37(32)53-46(40)44(39)51(43(27)34)48-49-41-33-18-7-10-23-38(33)54-47(41)42(50-48)35-20-11-19-31-28-14-5-8-21-36(28)52-45(31)35/h1-25H
InChIKeyOVDLZYKAKFEUIW-UHFFFAOYSA-N
XLogP13.25
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.75
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
28-(4-dibenzothiophen-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 163658479
4-phenyl-2-(3-thia-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-tridecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 131980171
4-dibenzofuran-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 118551427
2-(1,10-diazanonacyclo[17.14.1.02,18.03,11.04,9.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaen-10-yl)-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 163828346
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
2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-dibenzofuran-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 146392071
10-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-11-(4-phenylquinazolin-2-yl)benzo[a]carbazole
CID 142568640
2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-naphtho[2,1-b][1]benzofuran-8-yl-[1]benzofuro[3,2-d]pyrimidine
CID 155485481
4-(4-phenylphenyl)-2-spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane]-18-yl-[1]benzofuro[3,2-d]pyrimidine
CID 154963034
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
14-(4-dibenzofuran-4-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)-14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaene
CID 149430182

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)ccc1c3c4ccccc4c4c5ccccc5oc4c3n(-c3nc(-c4cccc5c4oc4ccccc45)c4oc5ccccc5c4n3)c21.
What is the InChIKey of 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?
The InChIKey is OVDLZYKAKFEUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25N3O3/c1-2-13-27-26(12-1)24-25-34-39-29-15-3-4-16-30(29)40-32-17-6-9-22-37(32)53-46(40)44(39)51(43(27)34)48-49-41-33-18-7-10-23-38(33)54-47(41)42(50-48)35-20-11-19-31-28-14-5-8-21-36(28)52-45(31)35/h1-25H.
What are the key properties of 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?
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 has a molecular weight of 691.75 g/mol, XLogP of 13.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131980150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).