4-[4-(3-dibenzofuran-3-yl-5-phenylphenyl)phenyl]-2-dibenzothiophen-2-yl-6-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)pyrimidine

C64H36N2O2S — CID 170131684

IUPAC4-[4-(3-dibenzofuran-3-yl-5-phenylphenyl)phenyl]-2-dibenzothiophen-2-yl-6-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cc(-c5cc6oc7cccc8c9ccccc9c(c5)c6c78)nc(-c5ccc6sc7ccccc7c6c5)n4)cc3)cc(-c3ccc4c(c3)oc3ccccc34)c2)cc1
InChIInChI=1S/C64H36N2O2S/c1-2-11-37(12-3-1)42-29-43(31-44(30-42)40-25-27-49-48-15-6-8-18-56(48)67-58(49)34-40)38-21-23-39(24-22-38)54-36-55(66-64(65-54)41-26-28-61-52(32-41)50-16-7-9-20-60(50)69-61)45-33-53-47-14-5-4-13-46(47)51-17-10-19-57-62(51)63(53)59(35-45)68-57/h1-36H
InChIKeyCUNLTSXXXDWCCM-UHFFFAOYSA-N
MW897.07 g/mol
LogP18.39
Rot. Bonds6

About 4-[4-(3-dibenzofuran-3-yl-5-phenylphenyl)phenyl]-2-dibenzothiophen-2-yl-6-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)pyrimidine

4-[4-(3-dibenzofuran-3-yl-5-phenylphenyl)phenyl]-2-dibenzothiophen-2-yl-6-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)pyrimidine (PubChem CID 170131684) has the molecular formula C64H36N2O2S and a molecular weight of 897.07 g/mol. Its IUPAC name is 4-[4-(3-dibenzofuran-3-yl-5-phenylphenyl)phenyl]-2-dibenzothiophen-2-yl-6-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)pyrimidine.

Molecular Properties

Compound Name4-[4-(3-dibenzofuran-3-yl-5-phenylphenyl)phenyl]-2-dibenzothiophen-2-yl-6-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)pyrimidine
PubChem CID170131684
Molecular FormulaC64H36N2O2S
Molecular Weight897.07 g/mol
Exact Mass896.25
IUPAC Name4-[4-(3-dibenzofuran-3-yl-5-phenylphenyl)phenyl]-2-dibenzothiophen-2-yl-6-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cc(-c5cc6oc7cccc8c9ccccc9c(c5)c6c78)nc(-c5ccc6sc7ccccc7c6c5)n4)cc3)cc(-c3ccc4c(c3)oc3ccccc34)c2)cc1
InChIInChI=1S/C64H36N2O2S/c1-2-11-37(12-3-1)42-29-43(31-44(30-42)40-25-27-49-48-15-6-8-18-56(48)67-58(49)34-40)38-21-23-39(24-22-38)54-36-55(66-64(65-54)41-26-28-61-52(32-41)50-16-7-9-20-60(50)69-61)45-33-53-47-14-5-4-13-46(47)51-17-10-19-57-62(51)63(53)59(35-45)68-57/h1-36H
InChIKeyCUNLTSXXXDWCCM-UHFFFAOYSA-N
XLogP18.39
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.07
LogP ≤ 518.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-di(dibenzofuran-3-yl)-6-(3,5-diphenylphenyl)pyrimidine;2,4-di(dibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]pyrimidine;4,6-di(dibenzothiophen-3-yl)-2-(3-phenylphenyl)pyrimidine
CID 158713943
4,6-di(dibenzofuran-3-yl)-2-[3-(3-phenylphenyl)phenyl]pyrimidine;4,6-di(dibenzofuran-3-yl)-2-(3-phenylphenyl)pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 160781229
4-dibenzothiophen-2-yl-2-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenylpyrimidine
CID 137465858
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
2-dibenzofuran-2-yl-4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583292
2-(8-dibenzothiophen-2-yldibenzofuran-3-yl)-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 166009417
2-[7-(2-dibenzothiophen-2-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 170192387
2-dibenzofuran-4-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171585439
4-(1-benzofuran-2-yl)-2-[3-[3-[8-[6-(1-benzofuran-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]phenyl]phenyl]-6-dibenzothiophen-2-ylpyrimidine
CID 163960598
4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine
CID 138736532
2-(7-dibenzothiophen-2-yldibenzofuran-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155377310
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160765748

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-dibenzofuran-3-yl-5-phenylphenyl)phenyl]-2-dibenzothiophen-2-yl-6-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)pyrimidine?
The IUPAC name of 4-[4-(3-dibenzofuran-3-yl-5-phenylphenyl)phenyl]-2-dibenzothiophen-2-yl-6-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)pyrimidine (CID 170131684) is 4-[4-(3-dibenzofuran-3-yl-5-phenylphenyl)phenyl]-2-dibenzothiophen-2-yl-6-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)pyrimidine.
What is the SMILES notation for 4-[4-(3-dibenzofuran-3-yl-5-phenylphenyl)phenyl]-2-dibenzothiophen-2-yl-6-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)pyrimidine?
The canonical SMILES for 4-[4-(3-dibenzofuran-3-yl-5-phenylphenyl)phenyl]-2-dibenzothiophen-2-yl-6-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4cc(-c5cc6oc7cccc8c9ccccc9c(c5)c6c78)nc(-c5ccc6sc7ccccc7c6c5)n4)cc3)cc(-c3ccc4c(c3)oc3ccccc34)c2)cc1.
What is the InChIKey of 4-[4-(3-dibenzofuran-3-yl-5-phenylphenyl)phenyl]-2-dibenzothiophen-2-yl-6-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)pyrimidine?
The InChIKey is CUNLTSXXXDWCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36N2O2S/c1-2-11-37(12-3-1)42-29-43(31-44(30-42)40-25-27-49-48-15-6-8-18-56(48)67-58(49)34-40)38-21-23-39(24-22-38)54-36-55(66-64(65-54)41-26-28-61-52(32-41)50-16-7-9-20-60(50)69-61)45-33-53-47-14-5-4-13-46(47)51-17-10-19-57-62(51)63(53)59(35-45)68-57/h1-36H.
What are the key properties of 4-[4-(3-dibenzofuran-3-yl-5-phenylphenyl)phenyl]-2-dibenzothiophen-2-yl-6-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)pyrimidine?
4-[4-(3-dibenzofuran-3-yl-5-phenylphenyl)phenyl]-2-dibenzothiophen-2-yl-6-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)pyrimidine has a molecular weight of 897.07 g/mol, XLogP of 18.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-dibenzofuran-3-yl-5-phenylphenyl)phenyl]-2-dibenzothiophen-2-yl-6-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)pyrimidine is sourced from PubChem (CID 170131684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).