methyl 2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-naphthalen-2-ylbenzoate

C50H32O2 — CID 142347605

IUPACmethyl 2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-naphthalen-2-ylbenzoate
SMILESCOC(=O)c1cc(-c2ccc3ccccc3c2)ccc1-c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C50H32O2/c1-52-50(51)44-30-36(35-24-23-31-13-8-9-18-34(31)29-35)25-26-38(44)37-27-28-43-47-39(37)21-12-22-42(47)48-45(32-14-4-2-5-15-32)40-19-10-11-20-41(40)46(49(43)48)33-16-6-3-7-17-33/h2-30H,1H3
InChIKeyFGEXRNAZJQRAIU-UHFFFAOYSA-N
MW664.80 g/mol
LogP13.25
Rot. Bonds5

About methyl 2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-naphthalen-2-ylbenzoate

methyl 2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-naphthalen-2-ylbenzoate (PubChem CID 142347605) has the molecular formula C50H32O2 and a molecular weight of 664.80 g/mol. Its IUPAC name is methyl 2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-naphthalen-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-naphthalen-2-ylbenzoate
PubChem CID142347605
Molecular FormulaC50H32O2
Molecular Weight664.80 g/mol
Exact Mass664.24
IUPAC Namemethyl 2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-naphthalen-2-ylbenzoate
SMILESCOC(=O)c1cc(-c2ccc3ccccc3c2)ccc1-c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C50H32O2/c1-52-50(51)44-30-36(35-24-23-31-13-8-9-18-34(31)29-35)25-26-38(44)37-27-28-43-47-39(37)21-12-22-42(47)48-45(32-14-4-2-5-15-32)40-19-10-11-20-41(40)46(49(43)48)33-16-6-3-7-17-33/h2-30H,1H3
InChIKeyFGEXRNAZJQRAIU-UHFFFAOYSA-N
XLogP13.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)naphthalene-2-carboxylate
CID 147636205
3-(4-naphthalen-2-ylphenyl)-7,12-diphenylbenzo[k]fluoranthene
CID 140717774
7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene
CID 71105856
3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58988736
3,7,12-trinaphthalen-2-ylbenzo[k]fluoranthene
CID 58988846
7,8,9,10-tetraphenyl-3-[10-(7,8,9,10-tetraphenylfluoranthen-3-yl)anthracen-9-yl]fluoranthene;7,8,9,10-tetraphenyl-3-[4-(7,8,9,10-tetraphenylfluoranthen-3-yl)naphthalen-1-yl]fluoranthene;7,8,9,10-tetraphenyl-3-[6-(7,8,9,10-tetraphenylfluoranthen-3-yl)naphthalen-2-yl]fluoranthene
CID 161027167
3-[4-[7,10-bis(4-methoxyphenyl)-8,9-diphenylfluoranthen-3-yl]naphthalen-1-yl]-7,10-bis(4-methoxyphenyl)-8,9-diphenylfluoranthene
CID 163603931
3-[9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]-9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthene;7-naphthalen-1-yl-12-naphthalen-2-yl-3-(7-naphthalen-1-yl-12-naphthalen-2-ylbenzo[k]fluoranthen-3-yl)benzo[k]fluoranthene;9,10,12-triphenyl-7-(4-phenylphenyl)-4-[9,10,12-triphenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 162198422
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
1-(2-bromo-5-chlorophenyl)ethanone;(7,12-diphenylbenzo[k]fluoranthen-3-yl)boronic acid;methyl 5-chloro-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzoate
CID 160574832
7,8,9,10-tetraphenyl-3-[7-(7,8,9,10-tetraphenylfluoranthen-3-yl)naphthalen-2-yl]fluoranthene
CID 59805110
7,12-diphenyl-3-[3-(4-phenylphenyl)phenyl]benzo[k]fluoranthene;ethane
CID 143739700

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-naphthalen-2-ylbenzoate?
The IUPAC name of methyl 2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-naphthalen-2-ylbenzoate (CID 142347605) is methyl 2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-naphthalen-2-ylbenzoate.
What is the SMILES notation for methyl 2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-naphthalen-2-ylbenzoate?
The canonical SMILES for methyl 2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-naphthalen-2-ylbenzoate is COC(=O)c1cc(-c2ccc3ccccc3c2)ccc1-c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.
What is the InChIKey of methyl 2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-naphthalen-2-ylbenzoate?
The InChIKey is FGEXRNAZJQRAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32O2/c1-52-50(51)44-30-36(35-24-23-31-13-8-9-18-34(31)29-35)25-26-38(44)37-27-28-43-47-39(37)21-12-22-42(47)48-45(32-14-4-2-5-15-32)40-19-10-11-20-41(40)46(49(43)48)33-16-6-3-7-17-33/h2-30H,1H3.
What are the key properties of methyl 2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-naphthalen-2-ylbenzoate?
methyl 2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-naphthalen-2-ylbenzoate has a molecular weight of 664.80 g/mol, XLogP of 13.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-naphthalen-2-ylbenzoate is sourced from PubChem (CID 142347605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).