methyl 3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)naphthalene-2-carboxylate

C44H28O2 — CID 147636205

IUPACmethyl 3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1-c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C44H28O2/c1-46-44(45)38-26-30-18-9-8-17-29(30)25-37(38)31-23-24-36-41-32(31)21-12-22-35(41)42-39(27-13-4-2-5-14-27)33-19-10-11-20-34(33)40(43(36)42)28-15-6-3-7-16-28/h2-26H,1H3
InChIKeyGGRQWOOBYUMFKB-UHFFFAOYSA-N
MW588.71 g/mol
LogP11.58
Rot. Bonds4

About methyl 3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)naphthalene-2-carboxylate

methyl 3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)naphthalene-2-carboxylate (PubChem CID 147636205) has the molecular formula C44H28O2 and a molecular weight of 588.71 g/mol. Its IUPAC name is methyl 3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)naphthalene-2-carboxylate
PubChem CID147636205
Molecular FormulaC44H28O2
Molecular Weight588.71 g/mol
Exact Mass588.21
IUPAC Namemethyl 3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1-c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C44H28O2/c1-46-44(45)38-26-30-18-9-8-17-29(30)25-37(38)31-23-24-36-41-32(31)21-12-22-35(41)42-39(27-13-4-2-5-14-27)33-19-10-11-20-34(33)40(43(36)42)28-15-6-3-7-16-28/h2-26H,1H3
InChIKeyGGRQWOOBYUMFKB-UHFFFAOYSA-N
XLogP11.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-naphthalen-2-ylbenzoate
CID 142347605
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-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58988736
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
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene
CID 71105856
3-(4-naphthalen-2-ylphenyl)-7,12-diphenylbenzo[k]fluoranthene
CID 140717774
7,12-diphenyl-3-(10-phenylanthracen-9-yl)benzo[k]fluoranthene
CID 58988922
methyl 5-fluoro-2-naphthalen-1-ylbenzoate
CID 141376687
3,7,12-trinaphthalen-2-ylbenzo[k]fluoranthene
CID 58988846
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)naphthalene-2-carboxylate?
The IUPAC name of methyl 3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)naphthalene-2-carboxylate (CID 147636205) is methyl 3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)naphthalene-2-carboxylate is COC(=O)c1cc2ccccc2cc1-c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.
What is the InChIKey of methyl 3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)naphthalene-2-carboxylate?
The InChIKey is GGRQWOOBYUMFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28O2/c1-46-44(45)38-26-30-18-9-8-17-29(30)25-37(38)31-23-24-36-41-32(31)21-12-22-35(41)42-39(27-13-4-2-5-14-27)33-19-10-11-20-34(33)40(43(36)42)28-15-6-3-7-16-28/h2-26H,1H3.
What are the key properties of methyl 3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)naphthalene-2-carboxylate?
methyl 3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)naphthalene-2-carboxylate has a molecular weight of 588.71 g/mol, XLogP of 11.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)naphthalene-2-carboxylate is sourced from PubChem (CID 147636205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).