12-[11-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-5-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

C52H31N3O — CID 167363484

IUPAC12-[11-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-5-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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4oc5cc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)c6ccccc6c5c34)n2)cc1
InChIInChI=1S/C52H31N3O/c1-3-16-34(17-4-1)41-30-42(35-18-5-2-6-19-35)54-52(53-41)40-24-13-25-46-51(40)50-39-23-12-11-22-38(39)45(31-47(50)56-46)55-43-28-26-32-14-7-9-20-36(32)48(43)49-37-21-10-8-15-33(37)27-29-44(49)55/h1-31H
InChIKeyCHXKMUWQXZBYSJ-UHFFFAOYSA-N
MW713.84 g/mol
LogP13.93
Rot. Bonds4

About 12-[11-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-5-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

12-[11-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-5-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 (PubChem CID 167363484) has the molecular formula C52H31N3O and a molecular weight of 713.84 g/mol. Its IUPAC name is 12-[11-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-5-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.

Molecular Properties

Compound Name12-[11-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-5-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
PubChem CID167363484
Molecular FormulaC52H31N3O
Molecular Weight713.84 g/mol
Exact Mass713.25
IUPAC Name12-[11-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-5-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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4oc5cc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)c6ccccc6c5c34)n2)cc1
InChIInChI=1S/C52H31N3O/c1-3-16-34(17-4-1)41-30-42(35-18-5-2-6-19-35)54-52(53-41)40-24-13-25-46-51(40)50-39-23-12-11-22-38(39)45(31-47(50)56-46)55-43-28-26-32-14-7-9-20-36(32)48(43)49-37-21-10-8-15-33(37)27-29-44(49)55/h1-31H
InChIKeyCHXKMUWQXZBYSJ-UHFFFAOYSA-N
XLogP13.93
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.84
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[11-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-5-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 with MolForge

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Related Compounds

12-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-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 118449649
12-[5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphthalen-1-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 122550981
12-[5-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)naphthalen-1-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 118449363
12-[10-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-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 156553999
5-[11-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-5-yl]benzo[b]carbazole
CID 163473582
8-dibenzofuran-3-yl-7-(4,6-diphenylpyrimidin-2-yl)benzo[c]carbazole
CID 142570283
4-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-4-yl)-5-phenylphenyl]-2,6-diphenylpyrimidine
CID 171583909
12-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-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 118449376
12-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-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 118449373
7-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[c]carbazole
CID 167032684
7-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-4-yl]benzo[c]carbazole
CID 166495719
12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-11-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 167424066

Frequently Asked Questions

What is the IUPAC name of 12-[11-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-5-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?
The IUPAC name of 12-[11-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-5-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 167363484) is 12-[11-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-5-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.
What is the SMILES notation for 12-[11-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-5-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?
The canonical SMILES for 12-[11-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-5-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 is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4oc5cc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)c6ccccc6c5c34)n2)cc1.
What is the InChIKey of 12-[11-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-5-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?
The InChIKey is CHXKMUWQXZBYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3O/c1-3-16-34(17-4-1)41-30-42(35-18-5-2-6-19-35)54-52(53-41)40-24-13-25-46-51(40)50-39-23-12-11-22-38(39)45(31-47(50)56-46)55-43-28-26-32-14-7-9-20-36(32)48(43)49-37-21-10-8-15-33(37)27-29-44(49)55/h1-31H.
What are the key properties of 12-[11-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-5-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?
12-[11-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-5-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 has a molecular weight of 713.84 g/mol, XLogP of 13.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[11-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-5-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 is sourced from PubChem (CID 167363484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).