4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-8-yl-5-phenylphenyl)-2-phenylpyrimidine

C53H36N2S — CID 171583950

IUPAC4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-8-yl-5-phenylphenyl)-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccccc5)cc(-c5cccc6c5sc5ccc7ccccc7c56)c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C53H36N2S/c1-53(2)44-25-12-11-21-41(44)49-42(23-14-26-45(49)53)47-32-46(54-52(55-47)35-18-7-4-8-19-35)38-30-36(33-15-5-3-6-16-33)29-37(31-38)40-22-13-24-43-50-39-20-10-9-17-34(39)27-28-48(50)56-51(40)43/h3-32H,1-2H3
InChIKeySSSCFFOXDPBTQD-UHFFFAOYSA-N
MW732.95 g/mol
LogP14.64
Rot. Bonds5

About 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-8-yl-5-phenylphenyl)-2-phenylpyrimidine

4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-8-yl-5-phenylphenyl)-2-phenylpyrimidine (PubChem CID 171583950) has the molecular formula C53H36N2S and a molecular weight of 732.95 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-8-yl-5-phenylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-8-yl-5-phenylphenyl)-2-phenylpyrimidine
PubChem CID171583950
Molecular FormulaC53H36N2S
Molecular Weight732.95 g/mol
Exact Mass732.26
IUPAC Name4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-8-yl-5-phenylphenyl)-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccccc5)cc(-c5cccc6c5sc5ccc7ccccc7c56)c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C53H36N2S/c1-53(2)44-25-12-11-21-41(44)49-42(23-14-26-45(49)53)47-32-46(54-52(55-47)35-18-7-4-8-19-35)38-30-36(33-15-5-3-6-16-33)29-37(31-38)40-22-13-24-43-50-39-20-10-9-17-34(39)27-28-48(50)56-51(40)43/h3-32H,1-2H3
InChIKeySSSCFFOXDPBTQD-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-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
CID 171585376
4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583606
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-(3-phenylphenyl)phenyl]-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171585418
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[2-(9,9-dimethyl-5-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585779
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585532
4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171583842
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171585654
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171582961
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584152
4-(9-methyl-9-phenylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-2-phenylpyrimidine
CID 171603809
4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzothiol-7-yl)phenyl]pyrimidine
CID 171603850

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-8-yl-5-phenylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-8-yl-5-phenylphenyl)-2-phenylpyrimidine (CID 171583950) is 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-8-yl-5-phenylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-8-yl-5-phenylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-8-yl-5-phenylphenyl)-2-phenylpyrimidine is CC1(C)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccccc5)cc(-c5cccc6c5sc5ccc7ccccc7c56)c4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-8-yl-5-phenylphenyl)-2-phenylpyrimidine?
The InChIKey is SSSCFFOXDPBTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2S/c1-53(2)44-25-12-11-21-41(44)49-42(23-14-26-45(49)53)47-32-46(54-52(55-47)35-18-7-4-8-19-35)38-30-36(33-15-5-3-6-16-33)29-37(31-38)40-22-13-24-43-50-39-20-10-9-17-34(39)27-28-48(50)56-51(40)43/h3-32H,1-2H3.
What are the key properties of 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-8-yl-5-phenylphenyl)-2-phenylpyrimidine?
4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-8-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-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-8-yl-5-phenylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 171583950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).