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

C52H34N2S — CID 171603078

IUPAC4-(9-methyl-9-phenylfluoren-2-yl)-6-(3-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4cccc(-c5ccc6c(c5)sc5ccc7ccccc7c56)c4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C52H34N2S/c1-52(39-18-6-3-7-19-39)44-22-11-10-21-41(44)42-26-24-38(30-45(42)52)47-32-46(53-51(54-47)34-14-4-2-5-15-34)37-17-12-16-35(29-37)36-23-27-43-49(31-36)55-48-28-25-33-13-8-9-20-40(33)50(43)48/h2-32H,1H3
InChIKeyAEHJQIFZEMQBFY-UHFFFAOYSA-N
MW718.93 g/mol
LogP14.00
Rot. Bonds5

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

4-(9-methyl-9-phenylfluoren-2-yl)-6-(3-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-2-phenylpyrimidine (PubChem CID 171603078) has the molecular formula C52H34N2S and a molecular weight of 718.93 g/mol. Its IUPAC name is 4-(9-methyl-9-phenylfluoren-2-yl)-6-(3-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(9-methyl-9-phenylfluoren-2-yl)-6-(3-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-2-phenylpyrimidine
PubChem CID171603078
Molecular FormulaC52H34N2S
Molecular Weight718.93 g/mol
Exact Mass718.24
IUPAC Name4-(9-methyl-9-phenylfluoren-2-yl)-6-(3-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4cccc(-c5ccc6c(c5)sc5ccc7ccccc7c56)c4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C52H34N2S/c1-52(39-18-6-3-7-19-39)44-22-11-10-21-41(44)42-26-24-38(30-45(42)52)47-32-46(53-51(54-47)34-14-4-2-5-15-34)37-17-12-16-35(29-37)36-23-27-43-49(31-36)55-48-28-25-33-13-8-9-20-40(33)50(43)48/h2-32H,1H3
InChIKeyAEHJQIFZEMQBFY-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-(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-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603806
4-(3-dibenzothiophen-3-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-naphthalen-2-ylpyrimidine
CID 171603496
4-(3-dibenzothiophen-1-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171602365
4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603659
4-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603602
4-[4-(2-dibenzothiophen-3-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603479
4-(4-dibenzothiophen-3-ylphenyl)-6-[3-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171602759
4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602877
4-(3-dibenzothiophen-3-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603537
4-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 134272146
4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602791

Frequently Asked Questions

What is the IUPAC name of 4-(9-methyl-9-phenylfluoren-2-yl)-6-(3-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-(9-methyl-9-phenylfluoren-2-yl)-6-(3-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-2-phenylpyrimidine (CID 171603078) is 4-(9-methyl-9-phenylfluoren-2-yl)-6-(3-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(9-methyl-9-phenylfluoren-2-yl)-6-(3-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-(9-methyl-9-phenylfluoren-2-yl)-6-(3-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4cccc(-c5ccc6c(c5)sc5ccc7ccccc7c56)c4)nc(-c4ccccc4)n3)cc21.
What is the InChIKey of 4-(9-methyl-9-phenylfluoren-2-yl)-6-(3-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-2-phenylpyrimidine?
The InChIKey is AEHJQIFZEMQBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2S/c1-52(39-18-6-3-7-19-39)44-22-11-10-21-41(44)42-26-24-38(30-45(42)52)47-32-46(53-51(54-47)34-14-4-2-5-15-34)37-17-12-16-35(29-37)36-23-27-43-49(31-36)55-48-28-25-33-13-8-9-20-40(33)50(43)48/h2-32H,1H3.
What are the key properties of 4-(9-methyl-9-phenylfluoren-2-yl)-6-(3-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-2-phenylpyrimidine?
4-(9-methyl-9-phenylfluoren-2-yl)-6-(3-naphtho[2,1-b][1]benzothiol-9-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-2-yl)-6-(3-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 171603078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).