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

C47H32N2S — CID 176793215

IUPAC4-[4-(1-benzothiophen-2-yl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5cc6ccccc6s5)c5ccccc45)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C47H32N2S/c1-47(2)39-21-12-20-37(45(39)38-25-30-15-6-7-16-31(30)26-40(38)47)42-28-41(48-46(49-42)29-13-4-3-5-14-29)35-23-24-36(34-19-10-9-18-33(34)35)44-27-32-17-8-11-22-43(32)50-44/h3-28H,1-2H3
InChIKeyVTZMEDJLZXPKMC-UHFFFAOYSA-N
MW656.85 g/mol
LogP12.97
Rot. Bonds4

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

4-[4-(1-benzothiophen-2-yl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine (PubChem CID 176793215) has the molecular formula C47H32N2S and a molecular weight of 656.85 g/mol. Its IUPAC name is 4-[4-(1-benzothiophen-2-yl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[4-(1-benzothiophen-2-yl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
PubChem CID176793215
Molecular FormulaC47H32N2S
Molecular Weight656.85 g/mol
Exact Mass656.23
IUPAC Name4-[4-(1-benzothiophen-2-yl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5cc6ccccc6s5)c5ccccc45)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C47H32N2S/c1-47(2)39-21-12-20-37(45(39)38-25-30-15-6-7-16-31(30)26-40(38)47)42-28-41(48-46(49-42)29-13-4-3-5-14-29)35-23-24-36(34-19-10-9-18-33(34)35)44-27-32-17-8-11-22-43(32)50-44/h3-28H,1-2H3
InChIKeyVTZMEDJLZXPKMC-UHFFFAOYSA-N
XLogP12.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.85
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[2-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794643
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-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(1-phenylnaphthalen-2-yl)naphthalen-1-yl]pyrimidine
CID 176794045
4-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 176794007
4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794350
4-[4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 176795306
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 176793652
4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794688
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 176794046
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]pyrimidine
CID 176793365

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzothiophen-2-yl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?
The IUPAC name of 4-[4-(1-benzothiophen-2-yl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine (CID 176793215) is 4-[4-(1-benzothiophen-2-yl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[4-(1-benzothiophen-2-yl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-[4-(1-benzothiophen-2-yl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5cc6ccccc6s5)c5ccccc45)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-[4-(1-benzothiophen-2-yl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?
The InChIKey is VTZMEDJLZXPKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2S/c1-47(2)39-21-12-20-37(45(39)38-25-30-15-6-7-16-31(30)26-40(38)47)42-28-41(48-46(49-42)29-13-4-3-5-14-29)35-23-24-36(34-19-10-9-18-33(34)35)44-27-32-17-8-11-22-43(32)50-44/h3-28H,1-2H3.
What are the key properties of 4-[4-(1-benzothiophen-2-yl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?
4-[4-(1-benzothiophen-2-yl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine has a molecular weight of 656.85 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzothiophen-2-yl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine is sourced from PubChem (CID 176793215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).