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

C49H29N3OS — CID 163654685

IUPAC5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4ccc(-c5nc6oc7ccccc7c6c6ccccc56)cc4)n3)c2)cc1
InChIInChI=1S/C49H29N3OS/c1-2-12-30(13-3-1)33-14-10-15-34(28-33)41-29-42(39-21-11-20-38-35-16-7-9-23-44(35)54-47(38)39)51-48(50-41)32-26-24-31(25-27-32)46-37-18-5-4-17-36(37)45-40-19-6-8-22-43(40)53-49(45)52-46/h1-29H
InChIKeyJHIDWCYQTYOZBA-UHFFFAOYSA-N
MW707.86 g/mol
LogP13.63
Rot. Bonds5

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

5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline (PubChem CID 163654685) has the molecular formula C49H29N3OS and a molecular weight of 707.86 g/mol. Its IUPAC name is 5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline.

Molecular Properties

Compound Name5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
PubChem CID163654685
Molecular FormulaC49H29N3OS
Molecular Weight707.86 g/mol
Exact Mass707.20
IUPAC Name5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4ccc(-c5nc6oc7ccccc7c6c6ccccc56)cc4)n3)c2)cc1
InChIInChI=1S/C49H29N3OS/c1-2-12-30(13-3-1)33-14-10-15-34(28-33)41-29-42(39-21-11-20-38-35-16-7-9-23-44(35)54-47(38)39)51-48(50-41)32-26-24-31(25-27-32)46-37-18-5-4-17-36(37)45-40-19-6-8-22-43(40)53-49(45)52-46/h1-29H
InChIKeyJHIDWCYQTYOZBA-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-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline?
The IUPAC name of 5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline (CID 163654685) is 5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline.
What is the SMILES notation for 5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline?
The canonical SMILES for 5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline is c1ccc(-c2cccc(-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4ccc(-c5nc6oc7ccccc7c6c6ccccc56)cc4)n3)c2)cc1.
What is the InChIKey of 5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline?
The InChIKey is JHIDWCYQTYOZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3OS/c1-2-12-30(13-3-1)33-14-10-15-34(28-33)41-29-42(39-21-11-20-38-35-16-7-9-23-44(35)54-47(38)39)51-48(50-41)32-26-24-31(25-27-32)46-37-18-5-4-17-36(37)45-40-19-6-8-22-43(40)53-49(45)52-46/h1-29H.
What are the key properties of 5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline?
5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-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-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline is sourced from PubChem (CID 163654685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).