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

C53H36N2S — CID 171583606

IUPAC4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccccc5)cc(-c5cc6ccccc6c6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C53H36N2S/c1-53(2)44-25-13-11-22-40(44)49-41(24-15-26-45(49)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)43-31-35-20-9-10-21-39(35)50-42-23-12-14-27-48(42)56-51(43)50/h3-32H,1-2H3
InChIKeyVFBSVZWBGULVQD-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-6-yl-5-phenylphenyl)-2-phenylpyrimidine

4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine (PubChem CID 171583606) 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-6-yl-5-phenylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine
PubChem CID171583606
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-6-yl-5-phenylphenyl)-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccccc5)cc(-c5cc6ccccc6c6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C53H36N2S/c1-53(2)44-25-13-11-22-40(44)49-41(24-15-26-45(49)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)43-31-35-20-9-10-21-39(35)50-42-23-12-14-27-48(42)56-51(43)50/h3-32H,1-2H3
InChIKeyVFBSVZWBGULVQD-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-(9,9-dimethylfluoren-1-yl)-6-(3-naphtho[1,2-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171584101
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-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171583842
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585532
4-dibenzothiophen-1-yl-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794001
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-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585757

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine (CID 171583606) is 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-6-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-6-yl-5-phenylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine is CC1(C)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccccc5)cc(-c5cc6ccccc6c6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine?
The InChIKey is VFBSVZWBGULVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2S/c1-53(2)44-25-13-11-22-40(44)49-41(24-15-26-45(49)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)43-31-35-20-9-10-21-39(35)50-42-23-12-14-27-48(42)56-51(43)50/h3-32H,1-2H3.
What are the key properties of 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine?
4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-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-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 171583606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).