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

C43H25N3OS — CID 155018780

IUPAC5-[4-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-c]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4nc5oc6ccccc6c5c5ccccc45)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C43H25N3OS/c1-2-11-26(12-3-1)35-25-36(45-42(44-35)34-18-10-17-32-29-13-7-9-20-38(29)48-41(32)34)27-21-23-28(24-22-27)40-31-15-5-4-14-30(31)39-33-16-6-8-19-37(33)47-43(39)46-40/h1-25H
InChIKeyKMSSBCXIRGORDP-UHFFFAOYSA-N
MW631.76 g/mol
LogP11.96
Rot. Bonds4

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

5-[4-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-c]isoquinoline (PubChem CID 155018780) has the molecular formula C43H25N3OS and a molecular weight of 631.76 g/mol. Its IUPAC name is 5-[4-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-c]isoquinoline.

Molecular Properties

Compound Name5-[4-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-c]isoquinoline
PubChem CID155018780
Molecular FormulaC43H25N3OS
Molecular Weight631.76 g/mol
Exact Mass631.17
IUPAC Name5-[4-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-c]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4nc5oc6ccccc6c5c5ccccc45)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C43H25N3OS/c1-2-11-26(12-3-1)35-25-36(45-42(44-35)34-18-10-17-32-29-13-7-9-20-38(29)48-41(32)34)27-21-23-28(24-22-27)40-31-15-5-4-14-30(31)39-33-16-6-8-19-37(33)47-43(39)46-40/h1-25H
InChIKeyKMSSBCXIRGORDP-UHFFFAOYSA-N
XLogP11.96
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
CID 163511338
2-(7-dibenzofuran-1-yldibenzothiophen-4-yl)-4,6-diphenylpyrimidine
CID 166952761
5-[4-[4-(2-dibenzothiophen-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline;5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline;5-[4-[5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline;5-[3-[2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
CID 163608535
4-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzofuro[2,3-c]quinoline
CID 148953478
6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1-phenyl-[1]benzofuro[2,3-c]quinoline
CID 158269231
6-[4-[6-(3-dibenzothiophen-4-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]quinoline
CID 163516830
5-[(1E)-1-[(6E)-6-[1-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)ethylidene]cyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-[1]benzofuro[2,3-c]isoquinoline
CID 166988399
4-[3-(4-dibenzofuran-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine
CID 171584514
6-[4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline
CID 155018983
4-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline
CID 159299055
6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163547271
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-c]isoquinoline?
The IUPAC name of 5-[4-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-c]isoquinoline (CID 155018780) is 5-[4-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-c]isoquinoline.
What is the SMILES notation for 5-[4-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-c]isoquinoline?
The canonical SMILES for 5-[4-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-c]isoquinoline is c1ccc(-c2cc(-c3ccc(-c4nc5oc6ccccc6c5c5ccccc45)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 5-[4-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-c]isoquinoline?
The InChIKey is KMSSBCXIRGORDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3OS/c1-2-11-26(12-3-1)35-25-36(45-42(44-35)34-18-10-17-32-29-13-7-9-20-38(29)48-41(32)34)27-21-23-28(24-22-27)40-31-15-5-4-14-30(31)39-33-16-6-8-19-37(33)47-43(39)46-40/h1-25H.
What are the key properties of 5-[4-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-c]isoquinoline?
5-[4-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-c]isoquinoline has a molecular weight of 631.76 g/mol, XLogP of 11.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-c]isoquinoline is sourced from PubChem (CID 155018780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).