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

C48H25N3O2S — CID 163658479

IUPAC28-(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
SMILESc1ccc2c(c1)ccc1c2c2c3ccccc3c3c4ccccc4oc3c2n1-c1nc(-c2cccc3sc4ccccc4c23)c2oc3ccccc3c2n1
InChIInChI=1S/C48H25N3O2S/c1-2-13-27-26(12-1)24-25-34-41(27)42-29-15-4-3-14-28(29)40-30-16-5-8-20-35(30)52-46(40)45(42)51(34)48-49-43-31-17-6-9-21-36(31)53-47(43)44(50-48)33-19-11-23-38-39(33)32-18-7-10-22-37(32)54-38/h1-25H
InChIKeyISHGGKHPDVTORV-UHFFFAOYSA-N
MW707.81 g/mol
LogP13.71
Rot. Bonds2

About 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

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 (PubChem CID 163658479) has the molecular formula C48H25N3O2S and a molecular weight of 707.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name28-(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
PubChem CID163658479
Molecular FormulaC48H25N3O2S
Molecular Weight707.81 g/mol
Exact Mass707.17
IUPAC Name28-(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
SMILESc1ccc2c(c1)ccc1c2c2c3ccccc3c3c4ccccc4oc3c2n1-c1nc(-c2cccc3sc4ccccc4c23)c2oc3ccccc3c2n1
InChIInChI=1S/C48H25N3O2S/c1-2-13-27-26(12-1)24-25-34-41(27)42-29-15-4-3-14-28(29)40-30-16-5-8-20-35(30)52-46(40)45(42)51(34)48-49-43-31-17-6-9-21-36(31)53-47(43)44(50-48)33-19-11-23-38-39(33)32-18-7-10-22-37(32)54-38/h1-25H
InChIKeyISHGGKHPDVTORV-UHFFFAOYSA-N
XLogP13.71
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.81
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
4-phenanthren-9-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 118551469
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
4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 129224839
3-(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)-2-dibenzothiophen-1-yl-[1]benzofuro[2,3-b]pyrazine
CID 137433907
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-naphtho[2,1-b][1]benzothiol-6-yl-2-(3-thia-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-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 163659274
28-(4-naphtho[2,1-b][1]benzofuran-9-ylquinazolin-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;28-(5-naphtho[2,1-b][1]benzofuran-10-ylquinazolin-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;28-(4-naphtho[2,1-b][1]benzofuran-10-ylquinazolin-2-yl)-3-thia-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 160642598
4-naphtho[2,1-b][1]benzofuran-10-yl-2-(28-phenyl-3,28-diazaheptacyclo[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-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 163962402

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)ccc1c2c2c3ccccc3c3c4ccccc4oc3c2n1-c1nc(-c2cccc3sc4ccccc4c23)c2oc3ccccc3c2n1.
What is the InChIKey of 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?
The InChIKey is ISHGGKHPDVTORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25N3O2S/c1-2-13-27-26(12-1)24-25-34-41(27)42-29-15-4-3-14-28(29)40-30-16-5-8-20-35(30)52-46(40)45(42)51(34)48-49-43-31-17-6-9-21-36(31)53-47(43)44(50-48)33-19-11-23-38-39(33)32-18-7-10-22-37(32)54-38/h1-25H.
What are the key properties of 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?
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 has a molecular weight of 707.81 g/mol, XLogP of 13.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163658479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).