4-(9,9-dimethylfluoren-1-yl)-6-(3-naphtho[1,2-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine

C53H36N2S — CID 171584101

IUPAC4-(9,9-dimethylfluoren-1-yl)-6-(3-naphtho[1,2-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2cccc(-c3cc(-c4cc(-c5ccccc5)cc(-c5cc6ccccc6c6sc7ccccc7c56)c4)nc(-c4ccccc4)n3)c21
InChIInChI=1S/C53H36N2S/c1-53(2)45-26-13-11-22-40(45)41-24-15-25-42(50(41)53)47-32-46(54-52(55-47)34-18-7-4-8-19-34)38-29-36(33-16-5-3-6-17-33)28-37(30-38)44-31-35-20-9-10-21-39(35)51-49(44)43-23-12-14-27-48(43)56-51/h3-32H,1-2H3
InChIKeyBMXJBKMYSHAZFL-UHFFFAOYSA-N
MW732.95 g/mol
LogP14.64
Rot. Bonds5

About 4-(9,9-dimethylfluoren-1-yl)-6-(3-naphtho[1,2-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine

4-(9,9-dimethylfluoren-1-yl)-6-(3-naphtho[1,2-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine (PubChem CID 171584101) has the molecular formula C53H36N2S and a molecular weight of 732.95 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-1-yl)-6-(3-naphtho[1,2-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(9,9-dimethylfluoren-1-yl)-6-(3-naphtho[1,2-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine
PubChem CID171584101
Molecular FormulaC53H36N2S
Molecular Weight732.95 g/mol
Exact Mass732.26
IUPAC Name4-(9,9-dimethylfluoren-1-yl)-6-(3-naphtho[1,2-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2cccc(-c3cc(-c4cc(-c5ccccc5)cc(-c5cc6ccccc6c6sc7ccccc7c56)c4)nc(-c4ccccc4)n3)c21
InChIInChI=1S/C53H36N2S/c1-53(2)45-26-13-11-22-40(45)41-24-15-25-42(50(41)53)47-32-46(54-52(55-47)34-18-7-4-8-19-34)38-29-36(33-16-5-3-6-17-33)28-37(30-38)44-31-35-20-9-10-21-39(35)51-49(44)43-23-12-14-27-48(43)56-51/h3-32H,1-2H3
InChIKeyBMXJBKMYSHAZFL-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

4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583606
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[2-(9,9-dimethylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171583404
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585757
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584152
4-[4-[4-(9,9-dimethylfluoren-1-yl)phenyl]naphthalen-1-yl]-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 168778081
4-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine
CID 171602955
4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-8-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583950
4-(9,9-dimethylfluoren-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine
CID 171582824
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
CID 171585376
2-(9,9-dimethylfluoren-1-yl)-4,6-bis(3,5-diphenylphenyl)pyrimidine
CID 126544515
4-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168777667
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

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylfluoren-1-yl)-6-(3-naphtho[1,2-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-(9,9-dimethylfluoren-1-yl)-6-(3-naphtho[1,2-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine (CID 171584101) is 4-(9,9-dimethylfluoren-1-yl)-6-(3-naphtho[1,2-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(9,9-dimethylfluoren-1-yl)-6-(3-naphtho[1,2-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-(9,9-dimethylfluoren-1-yl)-6-(3-naphtho[1,2-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine is CC1(C)c2ccccc2-c2cccc(-c3cc(-c4cc(-c5ccccc5)cc(-c5cc6ccccc6c6sc7ccccc7c56)c4)nc(-c4ccccc4)n3)c21.
What is the InChIKey of 4-(9,9-dimethylfluoren-1-yl)-6-(3-naphtho[1,2-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine?
The InChIKey is BMXJBKMYSHAZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2S/c1-53(2)45-26-13-11-22-40(45)41-24-15-25-42(50(41)53)47-32-46(54-52(55-47)34-18-7-4-8-19-34)38-29-36(33-16-5-3-6-17-33)28-37(30-38)44-31-35-20-9-10-21-39(35)51-49(44)43-23-12-14-27-48(43)56-51/h3-32H,1-2H3.
What are the key properties of 4-(9,9-dimethylfluoren-1-yl)-6-(3-naphtho[1,2-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine?
4-(9,9-dimethylfluoren-1-yl)-6-(3-naphtho[1,2-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine 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 4-(9,9-dimethylfluoren-1-yl)-6-(3-naphtho[1,2-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 171584101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).