4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine;2-dibenzofuran-1-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine;2-dibenzothiophen-2-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine

C170H92N6O7S — CID 159881511

IUPAC4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine;2-dibenzofuran-1-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine;2-dibenzothiophen-2-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine
SMILESc1ccc2c(c1)cc(-c1nc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)cc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)n1)c1ccccc12.c1ccc2c(c1)ccc1oc3c(-c4cc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)nc(-c5ccc6sc7ccccc7c6c5)n4)cc4ccccc4c3c12.c1ccc2c(c1)ccc1oc3c(-c4cc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)nc(-c5cccc6oc7ccccc7c56)n4)cc4ccccc4c3c12
InChIInChI=1S/C58H32N2O2.C56H30N2O3.C56H30N2O2S/c1-7-19-39-33(13-1)25-27-50-52(39)54-41-21-9-4-16-36(41)30-46(56(54)61-50)48-32-49(60-58(59-48)45-29-35-15-3-6-18-38(35)43-23-11-12-24-44(43)45)47-31-37-17-5-10-22-42(37)55-53-40-20-8-2-14-34(40)26-28-51(53)62-57(47)55;1-5-16-35-31(12-1)24-26-47-50(35)52-37-18-7-3-14-33(37)28-41(54(52)60-47)43-30-44(58-56(57-43)40-21-11-23-46-49(40)39-20-9-10-22-45(39)59-46)42-29-34-15-4-8-19-38(34)53-51-36-17-6-2-13-32(36)25-27-48(51)61-55(42)53;1-5-15-36-31(11-1)21-24-46-50(36)52-38-17-7-3-13-33(38)27-42(54(52)59-46)44-30-45(58-56(57-44)35-23-26-49-41(29-35)40-19-9-10-20-48(40)61-49)43-28-34-14-4-8-18-39(34)53-51-37-16-6-2-12-32(37)22-25-47(51)60-55(43)53/h1-32H;2*1-30H
InChIKeyNTOUCKBGVFLIDX-UHFFFAOYSA-N
MW2362.71 g/mol
LogP48.24
Rot. Bonds9

About 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine;2-dibenzofuran-1-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine;2-dibenzothiophen-2-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine

4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine;2-dibenzofuran-1-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine;2-dibenzothiophen-2-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine (PubChem CID 159881511) has the molecular formula C170H92N6O7S and a molecular weight of 2362.71 g/mol. Its IUPAC name is 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine;2-dibenzofuran-1-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine;2-dibenzothiophen-2-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine.

Molecular Properties

Compound Name4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine;2-dibenzofuran-1-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine;2-dibenzothiophen-2-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine
PubChem CID159881511
Molecular FormulaC170H92N6O7S
Molecular Weight2362.71 g/mol
Exact Mass2360.67
IUPAC Name4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine;2-dibenzofuran-1-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine;2-dibenzothiophen-2-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine
SMILESc1ccc2c(c1)cc(-c1nc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)cc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)n1)c1ccccc12.c1ccc2c(c1)ccc1oc3c(-c4cc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)nc(-c5ccc6sc7ccccc7c6c5)n4)cc4ccccc4c3c12.c1ccc2c(c1)ccc1oc3c(-c4cc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)nc(-c5cccc6oc7ccccc7c56)n4)cc4ccccc4c3c12
InChIInChI=1S/C58H32N2O2.C56H30N2O3.C56H30N2O2S/c1-7-19-39-33(13-1)25-27-50-52(39)54-41-21-9-4-16-36(41)30-46(56(54)61-50)48-32-49(60-58(59-48)45-29-35-15-3-6-18-38(35)43-23-11-12-24-44(43)45)47-31-37-17-5-10-22-42(37)55-53-40-20-8-2-14-34(40)26-28-51(53)62-57(47)55;1-5-16-35-31(12-1)24-26-47-50(35)52-37-18-7-3-14-33(37)28-41(54(52)60-47)43-30-44(58-56(57-43)40-21-11-23-46-49(40)39-20-9-10-22-45(39)59-46)42-29-34-15-4-8-19-38(34)53-51-36-17-6-2-13-32(36)25-27-48(51)61-55(42)53;1-5-15-36-31(11-1)21-24-46-50(36)52-38-17-7-3-13-33(38)27-42(54(52)59-46)44-30-45(58-56(57-44)35-23-26-49-41(29-35)40-19-9-10-20-48(40)61-49)43-28-34-14-4-8-18-39(34)53-51-37-16-6-2-12-32(37)22-25-47(51)60-55(43)53/h1-32H;2*1-30H
InChIKeyNTOUCKBGVFLIDX-UHFFFAOYSA-N
XLogP48.24
TPSA169.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002362.71
LogP ≤ 548.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine;2-dibenzofuran-1-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine;2-dibenzothiophen-2-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine with MolForge

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Related Compounds

2-chrysen-3-yl-4-dibenzofuran-1-yl-6-naphthalen-2-yl-1,3,5-triazine;2-chrysen-3-yl-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine;2-chrysen-3-yl-4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 165017043
4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine
CID 126550918
2-dibenzothiophen-2-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134198924
2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 166742638
2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 167007911
2-[5-(4-dibenzofuran-1-yldibenzofuran-1-yl)naphthalen-1-yl]-4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 166743502
2-dibenzofuran-2-yl-4-dibenzothiophen-1-yl-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine
CID 163612201
2-(4-naphthalen-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine
CID 166742423
4-[3,5-bis(naphtho[1,2-b][1]benzofuran-6-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;4-[3,5-bis(naphtho[2,1-b][1]benzofuran-10-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidine
CID 158535425
2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134198930
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(4-phenylphenanthren-2-yl)-1,3,5-triazine;2,4-di(dibenzofuran-1-yl)-6-phenanthren-1-yl-1,3,5-triazine;2,4-di(dibenzothiophen-1-yl)-6-phenanthren-9-yl-1,3,5-triazine
CID 165083510
2-dibenzofuran-1-yl-4-phenyl-6-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine
CID 166569985

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine;2-dibenzofuran-1-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine;2-dibenzothiophen-2-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine?
The IUPAC name of 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine;2-dibenzofuran-1-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine;2-dibenzothiophen-2-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine (CID 159881511) is 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine;2-dibenzofuran-1-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine;2-dibenzothiophen-2-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine.
What is the SMILES notation for 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine;2-dibenzofuran-1-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine;2-dibenzothiophen-2-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine?
The canonical SMILES for 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine;2-dibenzofuran-1-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine;2-dibenzothiophen-2-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine is c1ccc2c(c1)cc(-c1nc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)cc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)n1)c1ccccc12.c1ccc2c(c1)ccc1oc3c(-c4cc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)nc(-c5ccc6sc7ccccc7c6c5)n4)cc4ccccc4c3c12.c1ccc2c(c1)ccc1oc3c(-c4cc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)nc(-c5cccc6oc7ccccc7c56)n4)cc4ccccc4c3c12.
What is the InChIKey of 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine;2-dibenzofuran-1-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine;2-dibenzothiophen-2-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine?
The InChIKey is NTOUCKBGVFLIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32N2O2.C56H30N2O3.C56H30N2O2S/c1-7-19-39-33(13-1)25-27-50-52(39)54-41-21-9-4-16-36(41)30-46(56(54)61-50)48-32-49(60-58(59-48)45-29-35-15-3-6-18-38(35)43-23-11-12-24-44(43)45)47-31-37-17-5-10-22-42(37)55-53-40-20-8-2-14-34(40)26-28-51(53)62-57(47)55;1-5-16-35-31(12-1)24-26-47-50(35)52-37-18-7-3-14-33(37)28-41(54(52)60-47)43-30-44(58-56(57-43)40-21-11-23-46-49(40)39-20-9-10-22-45(39)59-46)42-29-34-15-4-8-19-38(34)53-51-36-17-6-2-13-32(36)25-27-48(51)61-55(42)53;1-5-15-36-31(11-1)21-24-46-50(36)52-38-17-7-3-13-33(38)27-42(54(52)59-46)44-30-45(58-56(57-44)35-23-26-49-41(29-35)40-19-9-10-20-48(40)61-49)43-28-34-14-4-8-18-39(34)53-51-37-16-6-2-12-32(37)22-25-47(51)60-55(43)53/h1-32H;2*1-30H.
What are the key properties of 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine;2-dibenzofuran-1-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine;2-dibenzothiophen-2-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine?
4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine;2-dibenzofuran-1-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine;2-dibenzothiophen-2-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine has a molecular weight of 2362.71 g/mol, XLogP of 48.24, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine;2-dibenzofuran-1-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine;2-dibenzothiophen-2-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine is sourced from PubChem (CID 159881511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).