4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-(15-thiapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9,11,13,16,18,20,23,25-dodecaen-6-yl)phenyl]pyrimidine

C60H40N2OS — CID 155068076

IUPAC4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-(15-thiapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9,11,13,16,18,20,23,25-dodecaen-6-yl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc(-c4cccc5c4Cc4ccccc4Sc4ccccc4Cc4ccccc4-5)cc3)n2)cc1
InChIInChI=1S/C60H40N2OS/c1-2-14-41(15-3-1)54-38-55(42-32-28-40(29-33-42)49-22-13-24-52-51-20-8-9-25-56(51)63-59(49)52)62-60(61-54)43-34-30-39(31-35-43)47-21-12-23-50-48-19-7-4-16-44(48)36-45-17-5-10-26-57(45)64-58-27-11-6-18-46(58)37-53(47)50/h1-35,38H,36-37H2
InChIKeyPQUUKORWTJSVAP-UHFFFAOYSA-N
MW837.06 g/mol
LogP16.02
Rot. Bonds5

About 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-(15-thiapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9,11,13,16,18,20,23,25-dodecaen-6-yl)phenyl]pyrimidine

4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-(15-thiapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9,11,13,16,18,20,23,25-dodecaen-6-yl)phenyl]pyrimidine (PubChem CID 155068076) has the molecular formula C60H40N2OS and a molecular weight of 837.06 g/mol. Its IUPAC name is 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-(15-thiapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9,11,13,16,18,20,23,25-dodecaen-6-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-(15-thiapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9,11,13,16,18,20,23,25-dodecaen-6-yl)phenyl]pyrimidine
PubChem CID155068076
Molecular FormulaC60H40N2OS
Molecular Weight837.06 g/mol
Exact Mass836.29
IUPAC Name4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-(15-thiapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9,11,13,16,18,20,23,25-dodecaen-6-yl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc(-c4cccc5c4Cc4ccccc4Sc4ccccc4Cc4ccccc4-5)cc3)n2)cc1
InChIInChI=1S/C60H40N2OS/c1-2-14-41(15-3-1)54-38-55(42-32-28-40(29-33-42)49-22-13-24-52-51-20-8-9-25-56(51)63-59(49)52)62-60(61-54)43-34-30-39(31-35-43)47-21-12-23-50-48-19-7-4-16-44(48)36-45-17-5-10-26-57(45)64-58-27-11-6-18-46(58)37-53(47)50/h1-35,38H,36-37H2
InChIKeyPQUUKORWTJSVAP-UHFFFAOYSA-N
XLogP16.02
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.06
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-(15-thiapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9,11,13,16,18,20,23,25-dodecaen-6-yl)phenyl]pyrimidine with MolForge

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Related Compounds

4-[3-dibenzofuran-4-yl-5-(9H-fluoren-1-yl)phenyl]-2,6-diphenylpyrimidine
CID 164945010
2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine
CID 134271754
4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 158177029
2-[3-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 154613834
4-[4-[4-[[4-[4-(9H-fluoren-1-yl)phenyl]phenyl]-(4-phenylphenyl)methyl]phenyl]phenyl]dibenzofuran
CID 155609485
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9H-fluoren-1-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 138548317
4-dibenzofuran-3-yl-6-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 121460851
2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 130465665
4-[3-dibenzofuran-4-yl-5-(2-dibenzofuran-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583012
4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 121460850
dibenzofuran;1-phenyl-9H-fluorene
CID 175545610
2-dibenzofuran-4-yl-4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-(4-phenylphenyl)pyrimidine
CID 130465872

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-(15-thiapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9,11,13,16,18,20,23,25-dodecaen-6-yl)phenyl]pyrimidine?
The IUPAC name of 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-(15-thiapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9,11,13,16,18,20,23,25-dodecaen-6-yl)phenyl]pyrimidine (CID 155068076) is 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-(15-thiapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9,11,13,16,18,20,23,25-dodecaen-6-yl)phenyl]pyrimidine.
What is the SMILES notation for 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-(15-thiapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9,11,13,16,18,20,23,25-dodecaen-6-yl)phenyl]pyrimidine?
The canonical SMILES for 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-(15-thiapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9,11,13,16,18,20,23,25-dodecaen-6-yl)phenyl]pyrimidine is c1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc(-c4cccc5c4Cc4ccccc4Sc4ccccc4Cc4ccccc4-5)cc3)n2)cc1.
What is the InChIKey of 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-(15-thiapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9,11,13,16,18,20,23,25-dodecaen-6-yl)phenyl]pyrimidine?
The InChIKey is PQUUKORWTJSVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2OS/c1-2-14-41(15-3-1)54-38-55(42-32-28-40(29-33-42)49-22-13-24-52-51-20-8-9-25-56(51)63-59(49)52)62-60(61-54)43-34-30-39(31-35-43)47-21-12-23-50-48-19-7-4-16-44(48)36-45-17-5-10-26-57(45)64-58-27-11-6-18-46(58)37-53(47)50/h1-35,38H,36-37H2.
What are the key properties of 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-(15-thiapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9,11,13,16,18,20,23,25-dodecaen-6-yl)phenyl]pyrimidine?
4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-(15-thiapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9,11,13,16,18,20,23,25-dodecaen-6-yl)phenyl]pyrimidine has a molecular weight of 837.06 g/mol, XLogP of 16.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-(15-thiapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9,11,13,16,18,20,23,25-dodecaen-6-yl)phenyl]pyrimidine is sourced from PubChem (CID 155068076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).