3-[6-phenyl-2-[4-phenyl-6-(4-phenylphenyl)dibenzofuran-1-yl]pyrimidin-4-yl]isoquinoline

C49H31N3O — CID 156575031

IUPAC3-[6-phenyl-2-[4-phenyl-6-(4-phenylphenyl)dibenzofuran-1-yl]pyrimidin-4-yl]isoquinoline
SMILESc1ccc(-c2ccc(-c3cccc4c3oc3c(-c5ccccc5)ccc(-c5nc(-c6ccccc6)cc(-c6cc7ccccc7cn6)n5)c34)cc2)cc1
InChIInChI=1S/C49H31N3O/c1-4-13-32(14-5-1)33-23-25-35(26-24-33)39-21-12-22-41-46-42(28-27-40(48(46)53-47(39)41)34-15-6-2-7-16-34)49-51-43(36-17-8-3-9-18-36)30-45(52-49)44-29-37-19-10-11-20-38(37)31-50-44/h1-31H
InChIKeyXADJFMQGPRHRSK-UHFFFAOYSA-N
MW677.81 g/mol
LogP12.93
Rot. Bonds6

About 3-[6-phenyl-2-[4-phenyl-6-(4-phenylphenyl)dibenzofuran-1-yl]pyrimidin-4-yl]isoquinoline

3-[6-phenyl-2-[4-phenyl-6-(4-phenylphenyl)dibenzofuran-1-yl]pyrimidin-4-yl]isoquinoline (PubChem CID 156575031) has the molecular formula C49H31N3O and a molecular weight of 677.81 g/mol. Its IUPAC name is 3-[6-phenyl-2-[4-phenyl-6-(4-phenylphenyl)dibenzofuran-1-yl]pyrimidin-4-yl]isoquinoline.

Molecular Properties

Compound Name3-[6-phenyl-2-[4-phenyl-6-(4-phenylphenyl)dibenzofuran-1-yl]pyrimidin-4-yl]isoquinoline
PubChem CID156575031
Molecular FormulaC49H31N3O
Molecular Weight677.81 g/mol
Exact Mass677.25
IUPAC Name3-[6-phenyl-2-[4-phenyl-6-(4-phenylphenyl)dibenzofuran-1-yl]pyrimidin-4-yl]isoquinoline
SMILESc1ccc(-c2ccc(-c3cccc4c3oc3c(-c5ccccc5)ccc(-c5nc(-c6ccccc6)cc(-c6cc7ccccc7cn6)n5)c34)cc2)cc1
InChIInChI=1S/C49H31N3O/c1-4-13-32(14-5-1)33-23-25-35(26-24-33)39-21-12-22-41-46-42(28-27-40(48(46)53-47(39)41)34-15-6-2-7-16-34)49-51-43(36-17-8-3-9-18-36)30-45(52-49)44-29-37-19-10-11-20-38(37)31-50-44/h1-31H
InChIKeyXADJFMQGPRHRSK-UHFFFAOYSA-N
XLogP12.93
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 153263520
2-[5-[6-[2-(4,6-diphenylpyrimidin-2-yl)pyrimidin-5-yl]dibenzofuran-4-yl]pyrimidin-2-yl]-4,6-diphenylpyrimidine
CID 121422438
2-(6,9-diphenyldibenzofuran-4-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 164838500
2-(1-dibenzofuran-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 157084130
2,4-diphenyl-6-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3,5-triazine
CID 159237047
2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 154613908
2-(1-dibenzofuran-1-yldibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 160830138
2,6-diphenyl-4-[4-(6-phenyldibenzofuran-4-yl)phenyl]pyridine
CID 171761157
2-(1,6-diphenyldibenzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 164838475
4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 158177029
2,4-dinaphthalen-2-yl-6-[6-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166742620
2-naphthalen-1-yl-4-naphthalen-2-yl-6-(10-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-1,3,5-triazine
CID 171754578

Frequently Asked Questions

What is the IUPAC name of 3-[6-phenyl-2-[4-phenyl-6-(4-phenylphenyl)dibenzofuran-1-yl]pyrimidin-4-yl]isoquinoline?
The IUPAC name of 3-[6-phenyl-2-[4-phenyl-6-(4-phenylphenyl)dibenzofuran-1-yl]pyrimidin-4-yl]isoquinoline (CID 156575031) is 3-[6-phenyl-2-[4-phenyl-6-(4-phenylphenyl)dibenzofuran-1-yl]pyrimidin-4-yl]isoquinoline.
What is the SMILES notation for 3-[6-phenyl-2-[4-phenyl-6-(4-phenylphenyl)dibenzofuran-1-yl]pyrimidin-4-yl]isoquinoline?
The canonical SMILES for 3-[6-phenyl-2-[4-phenyl-6-(4-phenylphenyl)dibenzofuran-1-yl]pyrimidin-4-yl]isoquinoline is c1ccc(-c2ccc(-c3cccc4c3oc3c(-c5ccccc5)ccc(-c5nc(-c6ccccc6)cc(-c6cc7ccccc7cn6)n5)c34)cc2)cc1.
What is the InChIKey of 3-[6-phenyl-2-[4-phenyl-6-(4-phenylphenyl)dibenzofuran-1-yl]pyrimidin-4-yl]isoquinoline?
The InChIKey is XADJFMQGPRHRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3O/c1-4-13-32(14-5-1)33-23-25-35(26-24-33)39-21-12-22-41-46-42(28-27-40(48(46)53-47(39)41)34-15-6-2-7-16-34)49-51-43(36-17-8-3-9-18-36)30-45(52-49)44-29-37-19-10-11-20-38(37)31-50-44/h1-31H.
What are the key properties of 3-[6-phenyl-2-[4-phenyl-6-(4-phenylphenyl)dibenzofuran-1-yl]pyrimidin-4-yl]isoquinoline?
3-[6-phenyl-2-[4-phenyl-6-(4-phenylphenyl)dibenzofuran-1-yl]pyrimidin-4-yl]isoquinoline has a molecular weight of 677.81 g/mol, XLogP of 12.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-phenyl-2-[4-phenyl-6-(4-phenylphenyl)dibenzofuran-1-yl]pyrimidin-4-yl]isoquinoline is sourced from PubChem (CID 156575031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).