2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine

C43H30N2S — CID 142491297

IUPAC2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c4sc5ccccc5c34)cc21
InChIInChI=1S/C43H30N2S/c1-43(2)35-19-11-9-17-31(35)32-22-21-29(25-36(32)43)30-23-24-34(41-40(30)33-18-10-12-20-39(33)46-41)42-44-37(27-13-5-3-6-14-27)26-38(45-42)28-15-7-4-8-16-28/h3-26H,1-2H3
InChIKeyCSYJZTNITDCSCF-UHFFFAOYSA-N
MW606.79 g/mol
LogP11.82
Rot. Bonds4

About 2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine

2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine (PubChem CID 142491297) has the molecular formula C43H30N2S and a molecular weight of 606.79 g/mol. Its IUPAC name is 2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine
PubChem CID142491297
Molecular FormulaC43H30N2S
Molecular Weight606.79 g/mol
Exact Mass606.21
IUPAC Name2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c4sc5ccccc5c34)cc21
InChIInChI=1S/C43H30N2S/c1-43(2)35-19-11-9-17-31(35)32-22-21-29(25-36(32)43)30-23-24-34(41-40(30)33-18-10-12-20-39(33)46-41)42-44-37(27-13-5-3-6-14-27)26-38(45-42)28-15-7-4-8-16-28/h3-26H,1-2H3
InChIKeyCSYJZTNITDCSCF-UHFFFAOYSA-N
XLogP11.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.79
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491338
2-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
CID 118507917
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585757
2,4-diphenyl-6-[1-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
CID 142491179
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584152
1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
CID 171583556
5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 163553060
11-(9,9-dimethylfluoren-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513495
2-[1-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine
CID 142491159
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 157448144
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine
CID 162712592

Frequently Asked Questions

What is the IUPAC name of 2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine (CID 142491297) is 2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c4sc5ccccc5c34)cc21.
What is the InChIKey of 2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine?
The InChIKey is CSYJZTNITDCSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2S/c1-43(2)35-19-11-9-17-31(35)32-22-21-29(25-36(32)43)30-23-24-34(41-40(30)33-18-10-12-20-39(33)46-41)42-44-37(27-13-5-3-6-14-27)26-38(45-42)28-15-7-4-8-16-28/h3-26H,1-2H3.
What are the key properties of 2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine?
2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine has a molecular weight of 606.79 g/mol, XLogP of 11.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 142491297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).