2-[1-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine

C53H36N2S — CID 142491159

IUPAC2-[1-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4ccc(-c5c(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)ccc6sc7ccccc7c56)cc4c3)cc21
InChIInChI=1S/C53H36N2S/c1-53(2)44-19-11-9-17-40(44)41-26-25-37(31-45(41)53)36-23-21-33-22-24-38(30-39(33)29-36)50-43(27-28-49-51(50)42-18-10-12-20-48(42)56-49)52-54-46(34-13-5-3-6-14-34)32-47(55-52)35-15-7-4-8-16-35/h3-32H,1-2H3
InChIKeyQTCAHCIEYFKZIU-UHFFFAOYSA-N
MW732.95 g/mol
LogP14.64
Rot. Bonds5

About 2-[1-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine

2-[1-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine (PubChem CID 142491159) has the molecular formula C53H36N2S and a molecular weight of 732.95 g/mol. Its IUPAC name is 2-[1-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[1-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine
PubChem CID142491159
Molecular FormulaC53H36N2S
Molecular Weight732.95 g/mol
Exact Mass732.26
IUPAC Name2-[1-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4ccc(-c5c(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)ccc6sc7ccccc7c56)cc4c3)cc21
InChIInChI=1S/C53H36N2S/c1-53(2)44-19-11-9-17-40(44)41-26-25-37(31-45(41)53)36-23-21-33-22-24-38(30-39(33)29-36)50-43(27-28-49-51(50)42-18-10-12-20-48(42)56-49)52-54-46(34-13-5-3-6-14-34)32-47(55-52)35-15-7-4-8-16-35/h3-32H,1-2H3
InChIKeyQTCAHCIEYFKZIU-UHFFFAOYSA-N
XLogP14.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.95
LogP ≤ 514.64
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-diphenylpyrimidine
CID 142491297
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-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 142491281
2-[7-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328784
20-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene
CID 130213446
N-(9,9-dimethylfluoren-2-yl)-1-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177280656
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
2,4-di(dibenzothiophen-1-yl)-6-(11,11-dimethylbenzo[b]fluoren-2-yl)-1,3,5-triazine;2,4-di(dibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine;2,4-di(dibenzothiophen-1-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazine;2,4-di(dibenzothiophen-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;2,4-di(dibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167672147
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidine;bis(2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine);bis(2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine)
CID 160935440
4-(14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-2,6-diphenylpyrimidine
CID 146647795

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[1-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine (CID 142491159) is 2-[1-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[1-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[1-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine is CC1(C)c2ccccc2-c2ccc(-c3ccc4ccc(-c5c(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)ccc6sc7ccccc7c56)cc4c3)cc21.
What is the InChIKey of 2-[1-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine?
The InChIKey is QTCAHCIEYFKZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2S/c1-53(2)44-19-11-9-17-40(44)41-26-25-37(31-45(41)53)36-23-21-33-22-24-38(30-39(33)29-36)50-43(27-28-49-51(50)42-18-10-12-20-48(42)56-49)52-54-46(34-13-5-3-6-14-34)32-47(55-52)35-15-7-4-8-16-35/h3-32H,1-2H3.
What are the key properties of 2-[1-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine?
2-[1-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine has a molecular weight of 732.95 g/mol, XLogP of 14.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 142491159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).