4-[3,5-di(propan-2-yl)phenyl]-7-perimidin-1-yl-[1]benzofuro[3,2-d]pyrimidine

C33H28N4O — CID 171578808

IUPAC4-[3,5-di(propan-2-yl)phenyl]-7-perimidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESCC(C)c1cc(-c2ncnc3c2oc2cc(N4C=Nc5cccc6cccc4c56)ccc23)cc(C(C)C)c1
InChIInChI=1S/C33H28N4O/c1-19(2)22-13-23(20(3)4)15-24(14-22)31-33-32(35-17-34-31)26-12-11-25(16-29(26)38-33)37-18-36-27-9-5-7-21-8-6-10-28(37)30(21)27/h5-20H,1-4H3
InChIKeyIJLPAJNPWVHTLT-UHFFFAOYSA-N
MW496.61 g/mol
LogP9.25
Rot. Bonds4

About 4-[3,5-di(propan-2-yl)phenyl]-7-perimidin-1-yl-[1]benzofuro[3,2-d]pyrimidine

4-[3,5-di(propan-2-yl)phenyl]-7-perimidin-1-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 171578808) has the molecular formula C33H28N4O and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[3,5-di(propan-2-yl)phenyl]-7-perimidin-1-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[3,5-di(propan-2-yl)phenyl]-7-perimidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID171578808
Molecular FormulaC33H28N4O
Molecular Weight496.61 g/mol
Exact Mass496.23
IUPAC Name4-[3,5-di(propan-2-yl)phenyl]-7-perimidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESCC(C)c1cc(-c2ncnc3c2oc2cc(N4C=Nc5cccc6cccc4c56)ccc23)cc(C(C)C)c1
InChIInChI=1S/C33H28N4O/c1-19(2)22-13-23(20(3)4)15-24(14-22)31-33-32(35-17-34-31)26-12-11-25(16-29(26)38-33)37-18-36-27-9-5-7-21-8-6-10-28(37)30(21)27/h5-20H,1-4H3
InChIKeyIJLPAJNPWVHTLT-UHFFFAOYSA-N
XLogP9.25
TPSA54.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}

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Related Compounds

15-(4-propan-2-ylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 168815880
4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 118245310
7-(4,4-dimethylcyclohexyl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 176865276
4-[4-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 126550768
4-dibenzofuran-4-yl-10-propan-2-ylbenzo[h]quinazoline
CID 162693258
4-[3-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphthalen-1-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine;4-[3-[5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphthalen-1-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine;4-[3-[7-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphthalen-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 157231621
trimethyl-[3-[6-(2-methylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]silane
CID 170932085
15-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 153457790
8-(4-phenylphenyl)-4-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 167236752
4-[8-[3-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-yl]-7-[3-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 168826473
8-carbazol-9-yl-4-[3-[5-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphthalen-1-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 135163806
4-[2-(2-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 155102001

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-di(propan-2-yl)phenyl]-7-perimidin-1-yl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[3,5-di(propan-2-yl)phenyl]-7-perimidin-1-yl-[1]benzofuro[3,2-d]pyrimidine (CID 171578808) is 4-[3,5-di(propan-2-yl)phenyl]-7-perimidin-1-yl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[3,5-di(propan-2-yl)phenyl]-7-perimidin-1-yl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[3,5-di(propan-2-yl)phenyl]-7-perimidin-1-yl-[1]benzofuro[3,2-d]pyrimidine is CC(C)c1cc(-c2ncnc3c2oc2cc(N4C=Nc5cccc6cccc4c56)ccc23)cc(C(C)C)c1.
What is the InChIKey of 4-[3,5-di(propan-2-yl)phenyl]-7-perimidin-1-yl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is IJLPAJNPWVHTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O/c1-19(2)22-13-23(20(3)4)15-24(14-22)31-33-32(35-17-34-31)26-12-11-25(16-29(26)38-33)37-18-36-27-9-5-7-21-8-6-10-28(37)30(21)27/h5-20H,1-4H3.
What are the key properties of 4-[3,5-di(propan-2-yl)phenyl]-7-perimidin-1-yl-[1]benzofuro[3,2-d]pyrimidine?
4-[3,5-di(propan-2-yl)phenyl]-7-perimidin-1-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 496.61 g/mol, XLogP of 9.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-di(propan-2-yl)phenyl]-7-perimidin-1-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 171578808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).