5-[4-[4-(4-dibenzofuran-3-ylnaphthalen-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-9,10-dihydro-[1]benzothiolo[3,2-c]isoquinoline

C53H33N3OS — CID 155019060

IUPAC5-[4-[4-(4-dibenzofuran-3-ylnaphthalen-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-9,10-dihydro-[1]benzothiolo[3,2-c]isoquinoline
SMILESC1=Cc2c(sc3c2nc(-c2ccc(-c4nc(-c5ccccc5)cc(-c5cc(-c6ccc7c(c6)oc6ccccc67)c6ccccc6c5)n4)cc2)c2ccccc23)CC1
InChIInChI=1S/C53H33N3OS/c1-2-12-32(13-3-1)45-31-46(37-28-35-14-4-5-15-38(35)44(29-37)36-26-27-40-39-16-8-10-20-47(39)57-48(40)30-36)55-53(54-45)34-24-22-33(23-25-34)50-41-17-6-7-18-42(41)52-51(56-50)43-19-9-11-21-49(43)58-52/h1-10,12-20,22-31H,11,21H2
InChIKeyIVZUQPYMXGUAKN-UHFFFAOYSA-N
MW759.93 g/mol
LogP14.59
Rot. Bonds5

About 5-[4-[4-(4-dibenzofuran-3-ylnaphthalen-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-9,10-dihydro-[1]benzothiolo[3,2-c]isoquinoline

5-[4-[4-(4-dibenzofuran-3-ylnaphthalen-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-9,10-dihydro-[1]benzothiolo[3,2-c]isoquinoline (PubChem CID 155019060) has the molecular formula C53H33N3OS and a molecular weight of 759.93 g/mol. Its IUPAC name is 5-[4-[4-(4-dibenzofuran-3-ylnaphthalen-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-9,10-dihydro-[1]benzothiolo[3,2-c]isoquinoline.

Molecular Properties

Compound Name5-[4-[4-(4-dibenzofuran-3-ylnaphthalen-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-9,10-dihydro-[1]benzothiolo[3,2-c]isoquinoline
PubChem CID155019060
Molecular FormulaC53H33N3OS
Molecular Weight759.93 g/mol
Exact Mass759.23
IUPAC Name5-[4-[4-(4-dibenzofuran-3-ylnaphthalen-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-9,10-dihydro-[1]benzothiolo[3,2-c]isoquinoline
SMILESC1=Cc2c(sc3c2nc(-c2ccc(-c4nc(-c5ccccc5)cc(-c5cc(-c6ccc7c(c6)oc6ccccc67)c6ccccc6c5)n4)cc2)c2ccccc23)CC1
InChIInChI=1S/C53H33N3OS/c1-2-12-32(13-3-1)45-31-46(37-28-35-14-4-5-15-38(35)44(29-37)36-26-27-40-39-16-8-10-20-47(39)57-48(40)30-36)55-53(54-45)34-24-22-33(23-25-34)50-41-17-6-7-18-42(41)52-51(56-50)43-19-9-11-21-49(43)58-52/h1-10,12-20,22-31H,11,21H2
InChIKeyIVZUQPYMXGUAKN-UHFFFAOYSA-N
XLogP14.59
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.93
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-dibenzofuran-3-yl-4-[3-(3-phenylnaphthalen-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 171730931
4-(3-dibenzofuran-3-yl-5-phenylphenyl)-2-(4-naphthalen-2-ylphenyl)-6-phenylpyrimidine
CID 171583004
2-(6-dibenzofuran-3-yldibenzofuran-1-yl)-4-(7,8-dihydrophenanthren-2-yl)-6-phenyl-1,3,5-triazine
CID 170009814
4-(3-dibenzofuran-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171584875
2-(6,7-dihydrodibenzofuran-3-yl)-4-[4-(3-phenylnaphthalen-1-yl)dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 167007473
4-dibenzofuran-3-yl-6-[4-(3,5-diphenylphenyl)phenyl]-2-phenylpyrimidine
CID 138659621
2-[3-(3-dibenzofuran-3-ylphenyl)phenyl]-4,6-diphenylpyridine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine;4-(3-phenanthren-9-ylphenyl)-2,6-diphenylpyrimidine
CID 157458923
4-(3-dibenzofuran-3-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171583452
4-[3-dibenzofuran-3-yl-5-(2-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583522
4-dibenzofuran-3-yl-6-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylpyrimidine
CID 167411544
2-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-3-yl]-4,6-diphenylpyrimidine
CID 164799736
2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 153494941

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-dibenzofuran-3-ylnaphthalen-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-9,10-dihydro-[1]benzothiolo[3,2-c]isoquinoline?
The IUPAC name of 5-[4-[4-(4-dibenzofuran-3-ylnaphthalen-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-9,10-dihydro-[1]benzothiolo[3,2-c]isoquinoline (CID 155019060) is 5-[4-[4-(4-dibenzofuran-3-ylnaphthalen-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-9,10-dihydro-[1]benzothiolo[3,2-c]isoquinoline.
What is the SMILES notation for 5-[4-[4-(4-dibenzofuran-3-ylnaphthalen-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-9,10-dihydro-[1]benzothiolo[3,2-c]isoquinoline?
The canonical SMILES for 5-[4-[4-(4-dibenzofuran-3-ylnaphthalen-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-9,10-dihydro-[1]benzothiolo[3,2-c]isoquinoline is C1=Cc2c(sc3c2nc(-c2ccc(-c4nc(-c5ccccc5)cc(-c5cc(-c6ccc7c(c6)oc6ccccc67)c6ccccc6c5)n4)cc2)c2ccccc23)CC1.
What is the InChIKey of 5-[4-[4-(4-dibenzofuran-3-ylnaphthalen-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-9,10-dihydro-[1]benzothiolo[3,2-c]isoquinoline?
The InChIKey is IVZUQPYMXGUAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3OS/c1-2-12-32(13-3-1)45-31-46(37-28-35-14-4-5-15-38(35)44(29-37)36-26-27-40-39-16-8-10-20-47(39)57-48(40)30-36)55-53(54-45)34-24-22-33(23-25-34)50-41-17-6-7-18-42(41)52-51(56-50)43-19-9-11-21-49(43)58-52/h1-10,12-20,22-31H,11,21H2.
What are the key properties of 5-[4-[4-(4-dibenzofuran-3-ylnaphthalen-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-9,10-dihydro-[1]benzothiolo[3,2-c]isoquinoline?
5-[4-[4-(4-dibenzofuran-3-ylnaphthalen-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-9,10-dihydro-[1]benzothiolo[3,2-c]isoquinoline has a molecular weight of 759.93 g/mol, XLogP of 14.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-dibenzofuran-3-ylnaphthalen-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-9,10-dihydro-[1]benzothiolo[3,2-c]isoquinoline is sourced from PubChem (CID 155019060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).