5-[3-[4-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline

C51H31N3O — CID 155018529

IUPAC5-[3-[4-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)nc(-c3cccc(-c4nc5oc6ccccc6c5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C51H31N3O/c1-2-12-34(13-3-1)45-31-46(35-24-21-32(22-25-35)36-27-28-41-37(29-36)26-23-33-11-4-5-16-40(33)41)53-50(52-45)39-15-10-14-38(30-39)49-43-18-7-6-17-42(43)48-44-19-8-9-20-47(44)55-51(48)54-49/h1-31H
InChIKeyCUIHUAYIFFRJRC-UHFFFAOYSA-N
MW701.83 g/mol
LogP13.57
Rot. Bonds5

About 5-[3-[4-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline

5-[3-[4-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline (PubChem CID 155018529) has the molecular formula C51H31N3O and a molecular weight of 701.83 g/mol. Its IUPAC name is 5-[3-[4-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline.

Molecular Properties

Compound Name5-[3-[4-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
PubChem CID155018529
Molecular FormulaC51H31N3O
Molecular Weight701.83 g/mol
Exact Mass701.25
IUPAC Name5-[3-[4-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)nc(-c3cccc(-c4nc5oc6ccccc6c5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C51H31N3O/c1-2-12-34(13-3-1)45-31-46(35-24-21-32(22-25-35)36-27-28-41-37(29-36)26-23-33-11-4-5-16-40(33)41)53-50(52-45)39-15-10-14-38(30-39)49-43-18-7-6-17-42(43)48-44-19-8-9-20-47(44)55-51(48)54-49/h1-31H
InChIKeyCUIHUAYIFFRJRC-UHFFFAOYSA-N
XLogP13.57
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.83
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-[4-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline with MolForge

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Related Compounds

2-dibenzofuran-3-yl-4-(3-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 130465791
4-(3-dibenzofuran-1-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584041
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628766
2-phenanthren-2-yl-4-phenyl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164797435
2-phenanthren-2-yl-4-(4-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine;2-(4-phenylphenyl)-4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-(4-phenylphenyl)-4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-(4-phenylphenyl)-4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165084892
4-(3-dibenzofuran-3-yl-5-phenylphenyl)-2-(4-naphthalen-2-ylphenyl)-6-phenylpyrimidine
CID 171583004
2-(3-phenylphenyl)-4-[4-[4-[4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489587
4-(4-phenylphenyl)-2-[3-[3-[4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489754
4-(4-dibenzofuran-1-ylphenyl)-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 139304375
2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628767
4-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-4-yl)-5-phenylphenyl]-2,6-diphenylpyrimidine
CID 171583909
4-(3-phenylphenyl)-2-[4-[4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[3-[3-[4-[2-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 161158830

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline?
The IUPAC name of 5-[3-[4-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline (CID 155018529) is 5-[3-[4-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline.
What is the SMILES notation for 5-[3-[4-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline?
The canonical SMILES for 5-[3-[4-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline is c1ccc(-c2cc(-c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)nc(-c3cccc(-c4nc5oc6ccccc6c5c5ccccc45)c3)n2)cc1.
What is the InChIKey of 5-[3-[4-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline?
The InChIKey is CUIHUAYIFFRJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O/c1-2-12-34(13-3-1)45-31-46(35-24-21-32(22-25-35)36-27-28-41-37(29-36)26-23-33-11-4-5-16-40(33)41)53-50(52-45)39-15-10-14-38(30-39)49-43-18-7-6-17-42(43)48-44-19-8-9-20-47(44)55-51(48)54-49/h1-31H.
What are the key properties of 5-[3-[4-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline?
5-[3-[4-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline has a molecular weight of 701.83 g/mol, XLogP of 13.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline is sourced from PubChem (CID 155018529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).