4-(9-methyl-9-phenylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-2-phenylpyrimidine

C52H34N2S — CID 171603809

IUPAC4-(9-methyl-9-phenylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2c(-c3cc(-c4cccc(-c5cccc6c5sc5c7ccccc7ccc65)c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C52H34N2S/c1-52(37-20-6-3-7-21-37)44-27-11-10-23-42(44)48-43(26-14-28-45(48)52)47-32-46(53-51(54-47)34-16-4-2-5-17-34)36-19-12-18-35(31-36)39-24-13-25-40-41-30-29-33-15-8-9-22-38(33)49(41)55-50(39)40/h2-32H,1H3
InChIKeyIZWDJYYLTVJLBF-UHFFFAOYSA-N
MW718.93 g/mol
LogP14.00
Rot. Bonds5

About 4-(9-methyl-9-phenylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-2-phenylpyrimidine

4-(9-methyl-9-phenylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-2-phenylpyrimidine (PubChem CID 171603809) has the molecular formula C52H34N2S and a molecular weight of 718.93 g/mol. Its IUPAC name is 4-(9-methyl-9-phenylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(9-methyl-9-phenylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-2-phenylpyrimidine
PubChem CID171603809
Molecular FormulaC52H34N2S
Molecular Weight718.93 g/mol
Exact Mass718.24
IUPAC Name4-(9-methyl-9-phenylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2c(-c3cc(-c4cccc(-c5cccc6c5sc5c7ccccc7ccc65)c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C52H34N2S/c1-52(37-20-6-3-7-21-37)44-27-11-10-23-42(44)48-43(26-14-28-45(48)52)47-32-46(53-51(54-47)34-16-4-2-5-17-34)36-19-12-18-35(31-36)39-24-13-25-40-41-30-29-33-15-8-9-22-38(33)49(41)55-50(39)40/h2-32H,1H3
InChIKeyIZWDJYYLTVJLBF-UHFFFAOYSA-N
XLogP14.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.93
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzothiol-7-yl)phenyl]pyrimidine
CID 171603850
4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603102
4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine
CID 171602551
4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(4-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine
CID 171602026
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171583967
4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171602664
4-(9-methyl-9-phenylfluoren-4-yl)-6-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]-2-phenylpyrimidine
CID 171602685
4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-8-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583950
4-(3-dibenzofuran-1-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603660
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
CID 171585376
4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171585143
4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine
CID 171603665

Frequently Asked Questions

What is the IUPAC name of 4-(9-methyl-9-phenylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-(9-methyl-9-phenylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-2-phenylpyrimidine (CID 171603809) is 4-(9-methyl-9-phenylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(9-methyl-9-phenylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-(9-methyl-9-phenylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2c(-c3cc(-c4cccc(-c5cccc6c5sc5c7ccccc7ccc65)c4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-(9-methyl-9-phenylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-2-phenylpyrimidine?
The InChIKey is IZWDJYYLTVJLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2S/c1-52(37-20-6-3-7-21-37)44-27-11-10-23-42(44)48-43(26-14-28-45(48)52)47-32-46(53-51(54-47)34-16-4-2-5-17-34)36-19-12-18-35(31-36)39-24-13-25-40-41-30-29-33-15-8-9-22-38(33)49(41)55-50(39)40/h2-32H,1H3.
What are the key properties of 4-(9-methyl-9-phenylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-2-phenylpyrimidine?
4-(9-methyl-9-phenylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-2-phenylpyrimidine has a molecular weight of 718.93 g/mol, XLogP of 14.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-methyl-9-phenylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 171603809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).