4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine

C53H32N2OS — CID 137388664

IUPAC4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)nc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)c3)n2)cc1
InChIInChI=1S/C53H32N2OS/c1-2-13-33(14-3-1)46-32-47(36-25-27-41-40-19-6-11-24-50(40)57-51(41)31-36)55-52(54-46)37-16-12-15-34(29-37)35-26-28-45-49(30-35)56-48-23-10-9-22-44(48)53(45)42-20-7-4-17-38(42)39-18-5-8-21-43(39)53/h1-32H
InChIKeyRTHXECFIYUTDRD-UHFFFAOYSA-N
MW744.92 g/mol
LogP13.98
Rot. Bonds4

About 4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine

4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine (PubChem CID 137388664) has the molecular formula C53H32N2OS and a molecular weight of 744.92 g/mol. Its IUPAC name is 4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
PubChem CID137388664
Molecular FormulaC53H32N2OS
Molecular Weight744.92 g/mol
Exact Mass744.22
IUPAC Name4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)nc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)c3)n2)cc1
InChIInChI=1S/C53H32N2OS/c1-2-13-33(14-3-1)46-32-47(36-25-27-41-40-19-6-11-24-50(40)57-51(41)31-36)55-52(54-46)37-16-12-15-34(29-37)35-26-28-45-49(30-35)56-48-23-10-9-22-44(48)53(45)42-20-7-4-17-38(42)39-18-5-8-21-43(39)53/h1-32H
InChIKeyRTHXECFIYUTDRD-UHFFFAOYSA-N
XLogP13.98
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.92
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443161
4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 137388531
4-phenyl-6-(3-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]pyrimidine
CID 140947168
2-dibenzothiophen-3-yl-4-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-6-phenylpyrimidine
CID 146495613
2-[3-[4-[6-[6-[4-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl]-4-phenylnaphthalen-1-yl]-2-phenylpyrimidin-4-yl]-3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl]phenyl]-4-naphthalen-2-yl-6-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 166734082
2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-3'-yl-1,3,5-triazine
CID 167340503
2-dibenzothiophen-3-yl-4-[3-[7'-[3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine
CID 155304052
4-phenyl-6-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]pyrimidine
CID 137389330
4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947343
4-phenyl-6-(4-phenylphenyl)-2-[4-[6'-[4-[6-phenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]pyrimidine
CID 155305190
2-[3-[6'-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-2-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-4-phenyl-6-[2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3'-yl]-1,3,5-triazine
CID 166650929
4,6-bis(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine;4-phenyl-6-(2-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine;4-phenyl-6-(3-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine;4-phenyl-6-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 157164289

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine?
The IUPAC name of 4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine (CID 137388664) is 4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine?
The canonical SMILES for 4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)nc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)c3)n2)cc1.
What is the InChIKey of 4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine?
The InChIKey is RTHXECFIYUTDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2OS/c1-2-13-33(14-3-1)46-32-47(36-25-27-41-40-19-6-11-24-50(40)57-51(41)31-36)55-52(54-46)37-16-12-15-34(29-37)35-26-28-45-49(30-35)56-48-23-10-9-22-44(48)53(45)42-20-7-4-17-38(42)39-18-5-8-21-43(39)53/h1-32H.
What are the key properties of 4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine?
4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine has a molecular weight of 744.92 g/mol, XLogP of 13.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine is sourced from PubChem (CID 137388664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).