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

C52H31N3OS — CID 118154576

IUPAC5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4ccc(-n5c6ccccc6c6c7oc8ccccc8c7ccc65)cc4)n3)c2)cc1
InChIInChI=1S/C52H31N3OS/c1-2-12-32(13-3-1)34-14-10-15-35(30-34)43-31-44(41-20-11-19-40-38-17-6-9-23-48(38)57-51(40)41)54-52(53-43)33-24-26-36(27-25-33)55-45-21-7-4-18-42(45)49-46(55)29-28-39-37-16-5-8-22-47(37)56-50(39)49/h1-31H
InChIKeyPVUAWEDPNMZEAT-UHFFFAOYSA-N
MW745.91 g/mol
LogP14.51
Rot. Bonds5

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

5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 118154576) has the molecular formula C52H31N3OS and a molecular weight of 745.91 g/mol. Its IUPAC name is 5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
PubChem CID118154576
Molecular FormulaC52H31N3OS
Molecular Weight745.91 g/mol
Exact Mass745.22
IUPAC Name5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4ccc(-n5c6ccccc6c6c7oc8ccccc8c7ccc65)cc4)n3)c2)cc1
InChIInChI=1S/C52H31N3OS/c1-2-12-32(13-3-1)34-14-10-15-35(30-34)43-31-44(41-20-11-19-40-38-17-6-9-23-48(38)57-51(40)41)54-52(53-43)33-24-26-36(27-25-33)55-45-21-7-4-18-42(45)49-46(55)29-28-39-37-16-5-8-22-47(37)56-50(39)49/h1-31H
InChIKeyPVUAWEDPNMZEAT-UHFFFAOYSA-N
XLogP14.51
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.91
LogP ≤ 514.51
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[3,2-c]carbazole?
The IUPAC name of 5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole (CID 118154576) is 5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole is c1ccc(-c2cccc(-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4ccc(-n5c6ccccc6c6c7oc8ccccc8c7ccc65)cc4)n3)c2)cc1.
What is the InChIKey of 5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole?
The InChIKey is PVUAWEDPNMZEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3OS/c1-2-12-32(13-3-1)34-14-10-15-35(30-34)43-31-44(41-20-11-19-40-38-17-6-9-23-48(38)57-51(40)41)54-52(53-43)33-24-26-36(27-25-33)55-45-21-7-4-18-42(45)49-46(55)29-28-39-37-16-5-8-22-47(37)56-50(39)49/h1-31H.
What are the key properties of 5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole?
5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 745.91 g/mol, XLogP of 14.51, 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[3,2-c]carbazole is sourced from PubChem (CID 118154576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).