2-[3-[4-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]phenyl]-1,3-benzoxazole

C44H29N3OS — CID 118100231

IUPAC2-[3-[4-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]phenyl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2nc(-c3cccc(-c4nc5ccccc5o4)c3)nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)c21
InChIInChI=1S/C44H29N3OS/c1-44(2)34-17-5-3-14-33(34)40-38(44)39(46-42(47-40)28-11-9-12-29(25-28)43-45-35-18-6-7-19-36(35)48-43)27-23-21-26(22-24-27)30-15-10-16-32-31-13-4-8-20-37(31)49-41(30)32/h3-25H,1-2H3
InChIKeyJIMFXEJBNCAIKE-UHFFFAOYSA-N
MW647.80 g/mol
LogP11.96
Rot. Bonds4

About 2-[3-[4-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]phenyl]-1,3-benzoxazole

2-[3-[4-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 118100231) has the molecular formula C44H29N3OS and a molecular weight of 647.80 g/mol. Its IUPAC name is 2-[3-[4-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[4-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID118100231
Molecular FormulaC44H29N3OS
Molecular Weight647.80 g/mol
Exact Mass647.20
IUPAC Name2-[3-[4-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]phenyl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2nc(-c3cccc(-c4nc5ccccc5o4)c3)nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)c21
InChIInChI=1S/C44H29N3OS/c1-44(2)34-17-5-3-14-33(34)40-38(44)39(46-42(47-40)28-11-9-12-29(25-28)43-45-35-18-6-7-19-36(35)48-43)27-23-21-26(22-24-27)30-15-10-16-32-31-13-4-8-20-37(31)49-41(30)32/h3-25H,1-2H3
InChIKeyJIMFXEJBNCAIKE-UHFFFAOYSA-N
XLogP11.96
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.80
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[4-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]phenyl]-1,3-benzoxazole (CID 118100231) is 2-[3-[4-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[4-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[4-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]phenyl]-1,3-benzoxazole is CC1(C)c2ccccc2-c2nc(-c3cccc(-c4nc5ccccc5o4)c3)nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)c21.
What is the InChIKey of 2-[3-[4-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is JIMFXEJBNCAIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3OS/c1-44(2)34-17-5-3-14-33(34)40-38(44)39(46-42(47-40)28-11-9-12-29(25-28)43-45-35-18-6-7-19-36(35)48-43)27-23-21-26(22-24-27)30-15-10-16-32-31-13-4-8-20-37(31)49-41(30)32/h3-25H,1-2H3.
What are the key properties of 2-[3-[4-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]phenyl]-1,3-benzoxazole?
2-[3-[4-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 647.80 g/mol, XLogP of 11.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 118100231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).