2-[3-(6,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-12-yl)phenyl]-4,6-diphenylpyrimidine

C52H32N2O2 — CID 59146935

IUPAC2-[3-(6,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-12-yl)phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2ccc3oc4c(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5)c5oc6ccc(-c7ccccc7)cc6c5cc4c3c2)cc1
InChIInChI=1S/C52H32N2O2/c1-5-14-33(15-6-1)37-24-26-47-41(29-37)43-31-44-42-30-38(34-16-7-2-8-17-34)25-27-48(42)56-51(44)49(50(43)55-47)39-22-13-23-40(28-39)52-53-45(35-18-9-3-10-19-35)32-46(54-52)36-20-11-4-12-21-36/h1-32H
InChIKeyXCWJBXHHEQDFQT-UHFFFAOYSA-N
MW716.84 g/mol
LogP14.28
Rot. Bonds6

About 2-[3-(6,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-12-yl)phenyl]-4,6-diphenylpyrimidine

2-[3-(6,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-12-yl)phenyl]-4,6-diphenylpyrimidine (PubChem CID 59146935) has the molecular formula C52H32N2O2 and a molecular weight of 716.84 g/mol. Its IUPAC name is 2-[3-(6,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-12-yl)phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-(6,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-12-yl)phenyl]-4,6-diphenylpyrimidine
PubChem CID59146935
Molecular FormulaC52H32N2O2
Molecular Weight716.84 g/mol
Exact Mass716.25
IUPAC Name2-[3-(6,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-12-yl)phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2ccc3oc4c(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5)c5oc6ccc(-c7ccccc7)cc6c5cc4c3c2)cc1
InChIInChI=1S/C52H32N2O2/c1-5-14-33(15-6-1)37-24-26-47-41(29-37)43-31-44-42-30-38(34-16-7-2-8-17-34)25-27-48(42)56-51(44)49(50(43)55-47)39-22-13-23-40(28-39)52-53-45(35-18-9-3-10-19-35)32-46(54-52)36-20-11-4-12-21-36/h1-32H
InChIKeyXCWJBXHHEQDFQT-UHFFFAOYSA-N
XLogP14.28
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.84
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-(6,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-12-yl)phenyl]-4,6-diphenylpyrimidine with MolForge

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Related Compounds

6,18-bis(8-phenyldibenzofuran-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;4-(6,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-12-yl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)pyrimidine;6-phenyl-18-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[4-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
CID 159378619
2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine
CID 67952807
2,4-diphenyl-6-[3-(16-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-8-yl)phenyl]pyrimidine;4-[16-(2,6-diphenylpyrimidin-4-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-8-yl]-2,6-diphenylpyrimidine;4-[3-[16-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-8-yl]phenyl]-2,6-diphenylpyrimidine;12-phenyl-6,18-bis(3-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;12-phenyl-6,18-bis(4-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
CID 159060642
4-(3-dibenzofuran-2-ylphenyl)-6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160871906
4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-dibenzofuran-2-ylphenyl]-2,6-bis(4-phenylphenyl)pyrimidine
CID 153316082
2,4-diphenyl-6-[4-(8-phenylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine
CID 164834906
4-[3-(3-naphtho[1,2-b][1]benzofuran-8-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 142293803
4,6-diphenyl-2-[8-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]pyrimidine
CID 166952923
4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-2-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 169280081
2-naphthalen-2-yl-4-phenyl-6-[6-(3-phenylphenyl)naphtho[2,3-b][1]benzofuran-2-yl]-1,3,5-triazine
CID 170211717
4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 161324987
2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine;2-[3,5-di(dibenzofuran-4-yl)phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;2-[3,5-di(dibenzofuran-4-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160739724

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-12-yl)phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[3-(6,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-12-yl)phenyl]-4,6-diphenylpyrimidine (CID 59146935) is 2-[3-(6,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-12-yl)phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-(6,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-12-yl)phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-(6,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-12-yl)phenyl]-4,6-diphenylpyrimidine is c1ccc(-c2ccc3oc4c(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5)c5oc6ccc(-c7ccccc7)cc6c5cc4c3c2)cc1.
What is the InChIKey of 2-[3-(6,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-12-yl)phenyl]-4,6-diphenylpyrimidine?
The InChIKey is XCWJBXHHEQDFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2O2/c1-5-14-33(15-6-1)37-24-26-47-41(29-37)43-31-44-42-30-38(34-16-7-2-8-17-34)25-27-48(42)56-51(44)49(50(43)55-47)39-22-13-23-40(28-39)52-53-45(35-18-9-3-10-19-35)32-46(54-52)36-20-11-4-12-21-36/h1-32H.
What are the key properties of 2-[3-(6,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-12-yl)phenyl]-4,6-diphenylpyrimidine?
2-[3-(6,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-12-yl)phenyl]-4,6-diphenylpyrimidine has a molecular weight of 716.84 g/mol, XLogP of 14.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-12-yl)phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 59146935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).