2-(3-phenanthren-2-ylisoquinolin-1-yl)-[1]benzofuro[3,2-d]pyrimidine

C33H19N3O — CID 164937807

IUPAC2-(3-phenanthren-2-ylisoquinolin-1-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(-c3ncc4oc5ccccc5c4n3)nc(-c3ccc4c(ccc5ccccc54)c3)cc2c1
InChIInChI=1S/C33H19N3O/c1-3-9-24-20(7-1)13-14-22-17-23(15-16-25(22)24)28-18-21-8-2-4-10-26(21)32(35-28)33-34-19-30-31(36-33)27-11-5-6-12-29(27)37-30/h1-19H
InChIKeyXBCJAASWCASRCN-UHFFFAOYSA-N
MW473.54 g/mol
LogP8.56
Rot. Bonds2

About 2-(3-phenanthren-2-ylisoquinolin-1-yl)-[1]benzofuro[3,2-d]pyrimidine

2-(3-phenanthren-2-ylisoquinolin-1-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 164937807) has the molecular formula C33H19N3O and a molecular weight of 473.54 g/mol. Its IUPAC name is 2-(3-phenanthren-2-ylisoquinolin-1-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(3-phenanthren-2-ylisoquinolin-1-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID164937807
Molecular FormulaC33H19N3O
Molecular Weight473.54 g/mol
Exact Mass473.15
IUPAC Name2-(3-phenanthren-2-ylisoquinolin-1-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(-c3ncc4oc5ccccc5c4n3)nc(-c3ccc4c(ccc5ccccc54)c3)cc2c1
InChIInChI=1S/C33H19N3O/c1-3-9-24-20(7-1)13-14-22-17-23(15-16-25(22)24)28-18-21-8-2-4-10-26(21)32(35-28)33-34-19-30-31(36-33)27-11-5-6-12-29(27)37-30/h1-19H
InChIKeyXBCJAASWCASRCN-UHFFFAOYSA-N
XLogP8.56
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-dibenzofuran-2-yl-4-phenyl-6-picen-3-yl-1,3,5-triazine
CID 167087578
5-[3-[4-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
CID 155018529
2-chrysen-2-yl-4-naphtho[2,1-b][1]benzofuran-2-yl-6-phenyl-1,3,5-triazine
CID 168739839
2-chrysen-2-yl-4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176851515
4-(3-dibenzofuran-3-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171583452
2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine
CID 158404878
4-chrysen-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 177129928
4-(3-dibenzofuran-3-yl-5-naphthalen-1-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171584084
4-anthracen-2-yl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 162774744
3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-5-quinolin-3-ylphenyl]quinoline
CID 154950032
4-chloro-2-phenanthren-3-yl-[1]benzofuro[3,2-d]pyrimidine
CID 134433996
2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine
CID 167252757

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenanthren-2-ylisoquinolin-1-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-(3-phenanthren-2-ylisoquinolin-1-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 164937807) is 2-(3-phenanthren-2-ylisoquinolin-1-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-(3-phenanthren-2-ylisoquinolin-1-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-(3-phenanthren-2-ylisoquinolin-1-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(-c3ncc4oc5ccccc5c4n3)nc(-c3ccc4c(ccc5ccccc54)c3)cc2c1.
What is the InChIKey of 2-(3-phenanthren-2-ylisoquinolin-1-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is XBCJAASWCASRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N3O/c1-3-9-24-20(7-1)13-14-22-17-23(15-16-25(22)24)28-18-21-8-2-4-10-26(21)32(35-28)33-34-19-30-31(36-33)27-11-5-6-12-29(27)37-30/h1-19H.
What are the key properties of 2-(3-phenanthren-2-ylisoquinolin-1-yl)-[1]benzofuro[3,2-d]pyrimidine?
2-(3-phenanthren-2-ylisoquinolin-1-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 473.54 g/mol, XLogP of 8.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenanthren-2-ylisoquinolin-1-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 164937807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).