5-[4-[4-(4,10c-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline

C47H29N3O — CID 155019007

IUPAC5-[4-[4-(4,10c-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline
SMILESC1=CC2=CCc3ccc(-c4cc(-c5ccccc5)nc(-c5ccc(-c6nc7c8ccccc8oc7c7ccccc67)cc5)n4)c4c3C2C(=C1)C=C4
InChIInChI=1S/C47H29N3O/c1-2-9-28(10-3-1)39-27-40(34-25-23-31-18-17-29-11-8-12-30-24-26-35(34)43(31)42(29)30)49-47(48-39)33-21-19-32(20-22-33)44-36-13-4-5-14-37(36)46-45(50-44)38-15-6-7-16-41(38)51-46/h1-17,19-27,42H,18H2
InChIKeyDSFKGGIXVZASNV-UHFFFAOYSA-N
MW651.77 g/mol
LogP11.68
Rot. Bonds4

About 5-[4-[4-(4,10c-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline

5-[4-[4-(4,10c-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline (PubChem CID 155019007) has the molecular formula C47H29N3O and a molecular weight of 651.77 g/mol. Its IUPAC name is 5-[4-[4-(4,10c-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline.

Molecular Properties

Compound Name5-[4-[4-(4,10c-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline
PubChem CID155019007
Molecular FormulaC47H29N3O
Molecular Weight651.77 g/mol
Exact Mass651.23
IUPAC Name5-[4-[4-(4,10c-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline
SMILESC1=CC2=CCc3ccc(-c4cc(-c5ccccc5)nc(-c5ccc(-c6nc7c8ccccc8oc7c7ccccc67)cc5)n4)c4c3C2C(=C1)C=C4
InChIInChI=1S/C47H29N3O/c1-2-9-28(10-3-1)39-27-40(34-25-23-31-18-17-29-11-8-12-30-24-26-35(34)43(31)42(29)30)49-47(48-39)33-21-19-32(20-22-33)44-36-13-4-5-14-37(36)46-45(50-44)38-15-6-7-16-41(38)51-46/h1-17,19-27,42H,18H2
InChIKeyDSFKGGIXVZASNV-UHFFFAOYSA-N
XLogP11.68
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]isoquinoline
CID 163518307
5-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)naphthalen-1-yl]-[1]benzofuro[3,2-c]isoquinoline
CID 163538420
5-[3-[6-(6-dibenzofuran-1-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline;5-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-c]isoquinoline;5-[4-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-c]isoquinoline
CID 163537669
4-(2,6-diphenylpyrimidin-4-yl)-6-phenyl-[1]benzofuro[3,2-c]quinoline
CID 158448378
5-[4-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline;5-[4-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-[1]benzofuro[3,2-c]isoquinoline;5-[4-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-[1]benzofuro[3,2-c]isoquinoline
CID 163533431
4-dibenzofuran-4-yl-6-phenyl-2-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
CID 167363862
4,10c-dihydropyren-1-yl-[4-[10-[4-[dimethyl(phenyl)silyl]phenyl]-3-phenylanthracen-9-yl]phenyl]-dimethylsilane
CID 123296950
4-(2,6-diphenylpyrimidin-4-yl)-6-(4-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-c]quinoline
CID 158431383
10-[4-[4-[3-([1]benzofuro[3,2-c]isoquinolin-5-yl)phenyl]-6-(6-dibenzofuran-1-ylnaphthalen-2-yl)pyrimidin-2-yl]phenyl]-5-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline
CID 155018390
14-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123553
2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine
CID 134271754
5-[3-[4-(4-carbazol-9-ylphenyl)-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline;5-[4-[2-(3-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline;5-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline
CID 163980543

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4,10c-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline?
The IUPAC name of 5-[4-[4-(4,10c-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline (CID 155019007) is 5-[4-[4-(4,10c-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline.
What is the SMILES notation for 5-[4-[4-(4,10c-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline?
The canonical SMILES for 5-[4-[4-(4,10c-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline is C1=CC2=CCc3ccc(-c4cc(-c5ccccc5)nc(-c5ccc(-c6nc7c8ccccc8oc7c7ccccc67)cc5)n4)c4c3C2C(=C1)C=C4.
What is the InChIKey of 5-[4-[4-(4,10c-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline?
The InChIKey is DSFKGGIXVZASNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O/c1-2-9-28(10-3-1)39-27-40(34-25-23-31-18-17-29-11-8-12-30-24-26-35(34)43(31)42(29)30)49-47(48-39)33-21-19-32(20-22-33)44-36-13-4-5-14-37(36)46-45(50-44)38-15-6-7-16-41(38)51-46/h1-17,19-27,42H,18H2.
What are the key properties of 5-[4-[4-(4,10c-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline?
5-[4-[4-(4,10c-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline has a molecular weight of 651.77 g/mol, XLogP of 11.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4,10c-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline is sourced from PubChem (CID 155019007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).