4-[4-[2-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine

C53H36N2S — CID 176794643

IUPAC4-[4-[2-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5ccccc5-c5cc6ccccc6s5)c5ccccc45)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C53H36N2S/c1-53(2)45-25-14-24-43(51(45)44-29-34-17-6-7-18-35(34)30-46(44)53)48-32-47(54-52(55-48)33-15-4-3-5-16-33)41-28-27-40(37-20-9-10-21-38(37)41)39-22-11-12-23-42(39)50-31-36-19-8-13-26-49(36)56-50/h3-32H,1-2H3
InChIKeyDSYASLNNRHCWRR-UHFFFAOYSA-N
MW732.95 g/mol
LogP14.64
Rot. Bonds5

About 4-[4-[2-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine

4-[4-[2-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine (PubChem CID 176794643) has the molecular formula C53H36N2S and a molecular weight of 732.95 g/mol. Its IUPAC name is 4-[4-[2-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[4-[2-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
PubChem CID176794643
Molecular FormulaC53H36N2S
Molecular Weight732.95 g/mol
Exact Mass732.26
IUPAC Name4-[4-[2-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5ccccc5-c5cc6ccccc6s5)c5ccccc45)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C53H36N2S/c1-53(2)45-25-14-24-43(51(45)44-29-34-17-6-7-18-35(34)30-46(44)53)48-32-47(54-52(55-48)33-15-4-3-5-16-33)41-28-27-40(37-20-9-10-21-38(37)41)39-22-11-12-23-42(39)50-31-36-19-8-13-26-49(36)56-50/h3-32H,1-2H3
InChIKeyDSYASLNNRHCWRR-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-[4-(1-benzothiophen-2-yl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176793215
4-[4-[3-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176793635
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenylpyrimidine
CID 176795302
4-dibenzothiophen-1-yl-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794001
4-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 176794007
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(1-phenylnaphthalen-2-yl)naphthalen-1-yl]pyrimidine
CID 176794045
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 176793652
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 176794046
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 176793925
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine
CID 176795380
4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794350
2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 176793951

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?
The IUPAC name of 4-[4-[2-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine (CID 176794643) is 4-[4-[2-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[4-[2-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-[4-[2-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5ccccc5-c5cc6ccccc6s5)c5ccccc45)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-[4-[2-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?
The InChIKey is DSYASLNNRHCWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2S/c1-53(2)45-25-14-24-43(51(45)44-29-34-17-6-7-18-35(34)30-46(44)53)48-32-47(54-52(55-48)33-15-4-3-5-16-33)41-28-27-40(37-20-9-10-21-38(37)41)39-22-11-12-23-42(39)50-31-36-19-8-13-26-49(36)56-50/h3-32H,1-2H3.
What are the key properties of 4-[4-[2-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?
4-[4-[2-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-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-[4-[2-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine is sourced from PubChem (CID 176794643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).