2-[16-(3,5-diphenylphenyl)-7-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,5,7,10,12,14(19),15,17-octaen-11-yl]-4,6-diphenylpyrimidine

C58H38N2O2 — CID 71058983

IUPAC2-[16-(3,5-diphenylphenyl)-7-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,5,7,10,12,14(19),15,17-octaen-11-yl]-4,6-diphenylpyrimidine
SMILESC1=CC2Oc3c(c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc4c3oc3ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc34)C2C=C1c1ccccc1
InChIInChI=1S/C58H38N2O2/c1-6-16-37(17-7-1)42-26-29-54-49(34-42)55-50(58-59-51(40-22-12-4-13-23-40)36-52(60-58)41-24-14-5-15-25-41)35-48-47-33-43(27-28-53(47)61-56(48)57(55)62-54)46-31-44(38-18-8-2-9-19-38)30-45(32-46)39-20-10-3-11-21-39/h1-36,49,54H
InChIKeyKNHISHRULGENJK-UHFFFAOYSA-N
MW794.95 g/mol
LogP14.88
Rot. Bonds7

About 2-[16-(3,5-diphenylphenyl)-7-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,5,7,10,12,14(19),15,17-octaen-11-yl]-4,6-diphenylpyrimidine

2-[16-(3,5-diphenylphenyl)-7-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,5,7,10,12,14(19),15,17-octaen-11-yl]-4,6-diphenylpyrimidine (PubChem CID 71058983) has the molecular formula C58H38N2O2 and a molecular weight of 794.95 g/mol. Its IUPAC name is 2-[16-(3,5-diphenylphenyl)-7-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,5,7,10,12,14(19),15,17-octaen-11-yl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[16-(3,5-diphenylphenyl)-7-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,5,7,10,12,14(19),15,17-octaen-11-yl]-4,6-diphenylpyrimidine
PubChem CID71058983
Molecular FormulaC58H38N2O2
Molecular Weight794.95 g/mol
Exact Mass794.29
IUPAC Name2-[16-(3,5-diphenylphenyl)-7-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,5,7,10,12,14(19),15,17-octaen-11-yl]-4,6-diphenylpyrimidine
SMILESC1=CC2Oc3c(c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc4c3oc3ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc34)C2C=C1c1ccccc1
InChIInChI=1S/C58H38N2O2/c1-6-16-37(17-7-1)42-26-29-54-49(34-42)55-50(58-59-51(40-22-12-4-13-23-40)36-52(60-58)41-24-14-5-15-25-41)35-48-47-33-43(27-28-53(47)61-56(48)57(55)62-54)46-31-44(38-18-8-2-9-19-38)30-45(32-46)39-20-10-3-11-21-39/h1-36,49,54H
InChIKeyKNHISHRULGENJK-UHFFFAOYSA-N
XLogP14.88
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.95
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[16-(3,5-diphenylphenyl)-7-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,5,7,10,12,14(19),15,17-octaen-11-yl]-4,6-diphenylpyrimidine with MolForge

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Related Compounds

2,4-diphenyl-6-[4-(8-phenylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine
CID 164834906
4,6-diphenyl-2-[8-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]pyrimidine
CID 166952923
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
9-[16-(3-phenylphenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),5,7,11,14(19),15,17-octaen-7-yl]carbazole
CID 71059017
5,16-bis(8-phenyldibenzofuran-2-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;4-(5,16-diphenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-11-yl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-(5-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)pyrimidine;2,4-diphenyl-6-(16-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-5-yl)pyrimidine;11-(3,5-diphenylphenyl)-5,16-diphenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene;16-phenyl-5-(16-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-5-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 158335031
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-[3-[5-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]pyrimidine
CID 164835155
2,4-diphenyl-6-[4-[2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzofuran-4-yl]phenyl]pyrimidine
CID 153289566
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
4,6-diphenyl-2-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)phenyl]pyrimidine;4,6-diphenyl-2-[3-(18-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl)phenyl]pyrimidine;2-[18-(4,6-diphenylpyrimidin-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl]-4,6-diphenylpyrimidine;2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]phenyl]-4,6-diphenylpyrimidine;2-[3-[18-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine
CID 161038443
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-[16-(3,5-diphenylphenyl)-7-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,5,7,10,12,14(19),15,17-octaen-11-yl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[16-(3,5-diphenylphenyl)-7-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,5,7,10,12,14(19),15,17-octaen-11-yl]-4,6-diphenylpyrimidine (CID 71058983) is 2-[16-(3,5-diphenylphenyl)-7-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,5,7,10,12,14(19),15,17-octaen-11-yl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[16-(3,5-diphenylphenyl)-7-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,5,7,10,12,14(19),15,17-octaen-11-yl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[16-(3,5-diphenylphenyl)-7-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,5,7,10,12,14(19),15,17-octaen-11-yl]-4,6-diphenylpyrimidine is C1=CC2Oc3c(c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc4c3oc3ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc34)C2C=C1c1ccccc1.
What is the InChIKey of 2-[16-(3,5-diphenylphenyl)-7-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,5,7,10,12,14(19),15,17-octaen-11-yl]-4,6-diphenylpyrimidine?
The InChIKey is KNHISHRULGENJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2O2/c1-6-16-37(17-7-1)42-26-29-54-49(34-42)55-50(58-59-51(40-22-12-4-13-23-40)36-52(60-58)41-24-14-5-15-25-41)35-48-47-33-43(27-28-53(47)61-56(48)57(55)62-54)46-31-44(38-18-8-2-9-19-38)30-45(32-46)39-20-10-3-11-21-39/h1-36,49,54H.
What are the key properties of 2-[16-(3,5-diphenylphenyl)-7-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,5,7,10,12,14(19),15,17-octaen-11-yl]-4,6-diphenylpyrimidine?
2-[16-(3,5-diphenylphenyl)-7-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,5,7,10,12,14(19),15,17-octaen-11-yl]-4,6-diphenylpyrimidine has a molecular weight of 794.95 g/mol, XLogP of 14.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[16-(3,5-diphenylphenyl)-7-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,5,7,10,12,14(19),15,17-octaen-11-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 71058983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).