4-dibenzothiophen-4-yl-2-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-phenylpyrimidine

C51H34N2S — CID 168777166

IUPAC4-dibenzothiophen-4-yl-2-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-phenylpyrimidine
SMILESCC1(C)c2cccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5cccc6c5sc5ccccc56)n4)c4ccccc34)c2-c2c1ccc1ccccc21
InChIInChI=1S/C51H34N2S/c1-51(2)42-24-13-21-38(48(42)47-33-17-7-6-14-31(33)26-29-43(47)51)36-27-28-40(35-19-9-8-18-34(35)36)50-52-44(32-15-4-3-5-16-32)30-45(53-50)41-23-12-22-39-37-20-10-11-25-46(37)54-49(39)41/h3-30H,1-2H3
InChIKeyPCEDCONFOUHBLN-UHFFFAOYSA-N
MW706.91 g/mol
LogP14.13
Rot. Bonds4

About 4-dibenzothiophen-4-yl-2-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-phenylpyrimidine

4-dibenzothiophen-4-yl-2-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-phenylpyrimidine (PubChem CID 168777166) has the molecular formula C51H34N2S and a molecular weight of 706.91 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-2-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-phenylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-2-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-phenylpyrimidine
PubChem CID168777166
Molecular FormulaC51H34N2S
Molecular Weight706.91 g/mol
Exact Mass706.24
IUPAC Name4-dibenzothiophen-4-yl-2-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-phenylpyrimidine
SMILESCC1(C)c2cccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5cccc6c5sc5ccccc56)n4)c4ccccc34)c2-c2c1ccc1ccccc21
InChIInChI=1S/C51H34N2S/c1-51(2)42-24-13-21-38(48(42)47-33-17-7-6-14-31(33)26-29-43(47)51)36-27-28-40(35-19-9-8-18-34(35)36)50-52-44(32-15-4-3-5-16-32)30-45(53-50)41-23-12-22-39-37-20-10-11-25-46(37)54-49(39)41/h3-30H,1-2H3
InChIKeyPCEDCONFOUHBLN-UHFFFAOYSA-N
XLogP14.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.91
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine
CID 168779572
4,6-di(dibenzothiophen-4-yl)-2-(4-naphthalen-1-yl-2,3-diphenylphenyl)pyrimidine
CID 167349090
4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 168779810
4-[4-[3-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]naphthalen-1-yl]-2,6-diphenylpyrimidine
CID 168778143
4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
CID 168779603
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
CID 171585376
4-dibenzothiophen-4-yl-2-(9,9-dimethylfluoren-2-yl)-6-(2-naphthalen-1-ylphenyl)pyrimidine
CID 167349053
4-dibenzothiophen-2-yl-2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)naphthalen-1-yl]-6-phenylpyrimidine
CID 168779895
4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 146632096
4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-1-yl)-2-phenylpyrimidine
CID 168779125
4-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 168779314
2-[4-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)naphthalen-1-yl]naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168777892

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-2-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-phenylpyrimidine?
The IUPAC name of 4-dibenzothiophen-4-yl-2-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-phenylpyrimidine (CID 168777166) is 4-dibenzothiophen-4-yl-2-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-phenylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-4-yl-2-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-phenylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-4-yl-2-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-phenylpyrimidine is CC1(C)c2cccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5cccc6c5sc5ccccc56)n4)c4ccccc34)c2-c2c1ccc1ccccc21.
What is the InChIKey of 4-dibenzothiophen-4-yl-2-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-phenylpyrimidine?
The InChIKey is PCEDCONFOUHBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N2S/c1-51(2)42-24-13-21-38(48(42)47-33-17-7-6-14-31(33)26-29-43(47)51)36-27-28-40(35-19-9-8-18-34(35)36)50-52-44(32-15-4-3-5-16-32)30-45(53-50)41-23-12-22-39-37-20-10-11-25-46(37)54-49(39)41/h3-30H,1-2H3.
What are the key properties of 4-dibenzothiophen-4-yl-2-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-phenylpyrimidine?
4-dibenzothiophen-4-yl-2-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-phenylpyrimidine has a molecular weight of 706.91 g/mol, XLogP of 14.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-4-yl-2-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-phenylpyrimidine is sourced from PubChem (CID 168777166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).