5-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline

C49H29N3OS — CID 163645495

IUPAC5-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3cccc(-c4nc5c6ccccc6sc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C49H29N3OS/c1-2-12-31(13-3-1)41-29-42(32-26-24-30(25-27-32)35-20-11-21-38-36-16-6-8-22-43(36)53-47(35)38)51-49(50-41)34-15-10-14-33(28-34)45-37-17-4-5-18-39(37)48-46(52-45)40-19-7-9-23-44(40)54-48/h1-29H
InChIKeyNMXVPHOWJQBOJO-UHFFFAOYSA-N
MW707.86 g/mol
LogP13.63
Rot. Bonds5

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

5-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline (PubChem CID 163645495) has the molecular formula C49H29N3OS and a molecular weight of 707.86 g/mol. Its IUPAC name is 5-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline.

Molecular Properties

Compound Name5-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline
PubChem CID163645495
Molecular FormulaC49H29N3OS
Molecular Weight707.86 g/mol
Exact Mass707.20
IUPAC Name5-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3cccc(-c4nc5c6ccccc6sc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C49H29N3OS/c1-2-12-31(13-3-1)41-29-42(32-26-24-30(25-27-32)35-20-11-21-38-36-16-6-8-22-43(36)53-47(35)38)51-49(50-41)34-15-10-14-33(28-34)45-37-17-4-5-18-39(37)48-46(52-45)40-19-7-9-23-44(40)54-48/h1-29H
InChIKeyNMXVPHOWJQBOJO-UHFFFAOYSA-N
XLogP13.63
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.86
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline?
The IUPAC name of 5-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline (CID 163645495) is 5-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline.
What is the SMILES notation for 5-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline?
The canonical SMILES for 5-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline is c1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3cccc(-c4nc5c6ccccc6sc5c5ccccc45)c3)n2)cc1.
What is the InChIKey of 5-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline?
The InChIKey is NMXVPHOWJQBOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3OS/c1-2-12-31(13-3-1)41-29-42(32-26-24-30(25-27-32)35-20-11-21-38-36-16-6-8-22-43(36)53-47(35)38)51-49(50-41)34-15-10-14-33(28-34)45-37-17-4-5-18-39(37)48-46(52-45)40-19-7-9-23-44(40)54-48/h1-29H.
What are the key properties of 5-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline?
5-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline has a molecular weight of 707.86 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline is sourced from PubChem (CID 163645495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).