4-[3-(2-phenylnaphtho[2,3-b][1]benzothiol-6-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine

C52H30N2S — CID 90209873

IUPAC4-[3-(2-phenylnaphtho[2,3-b][1]benzothiol-6-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine
SMILESc1ccc(-c2ccc3sc4c(-c5ccc6c7c(cccc57)-c5c-6c(-c6ccncc6)c6ccccc6c5-c5ccncc5)c5ccccc5cc4c3c2)cc1
InChIInChI=1S/C52H30N2S/c1-2-9-31(10-3-1)34-17-20-45-43(29-34)44-30-35-11-4-5-12-36(35)49(52(44)55-45)40-18-19-42-48-39(40)15-8-16-41(48)50-46(32-21-25-53-26-22-32)37-13-6-7-14-38(37)47(51(42)50)33-23-27-54-28-24-33/h1-30H
InChIKeyFCOQMICWBOMHID-UHFFFAOYSA-N
MW714.89 g/mol
LogP14.62
Rot. Bonds4

About 4-[3-(2-phenylnaphtho[2,3-b][1]benzothiol-6-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine

4-[3-(2-phenylnaphtho[2,3-b][1]benzothiol-6-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine (PubChem CID 90209873) has the molecular formula C52H30N2S and a molecular weight of 714.89 g/mol. Its IUPAC name is 4-[3-(2-phenylnaphtho[2,3-b][1]benzothiol-6-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine.

Molecular Properties

Compound Name4-[3-(2-phenylnaphtho[2,3-b][1]benzothiol-6-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine
PubChem CID90209873
Molecular FormulaC52H30N2S
Molecular Weight714.89 g/mol
Exact Mass714.21
IUPAC Name4-[3-(2-phenylnaphtho[2,3-b][1]benzothiol-6-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine
SMILESc1ccc(-c2ccc3sc4c(-c5ccc6c7c(cccc57)-c5c-6c(-c6ccncc6)c6ccccc6c5-c5ccncc5)c5ccccc5cc4c3c2)cc1
InChIInChI=1S/C52H30N2S/c1-2-9-31(10-3-1)34-17-20-45-43(29-34)44-30-35-11-4-5-12-36(35)49(52(44)55-45)40-18-19-42-48-39(40)15-8-16-41(48)50-46(32-21-25-53-26-22-32)37-13-6-7-14-38(37)47(51(42)50)33-23-27-54-28-24-33/h1-30H
InChIKeyFCOQMICWBOMHID-UHFFFAOYSA-N
XLogP14.62
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.89
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-phenyldibenzothiophene
CID 90209671
4-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene
CID 90209846
4-[3-(6-phenyldibenzothiophen-4-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine
CID 90209790
7,12-diphenyl-9-(8-phenylfluoranthen-3-yl)benzo[k]fluoranthene
CID 59326163
2-(10-phenylanthracen-9-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)dibenzothiophene
CID 90209780
4-fluoranthen-8-yl-7,9,12-triphenylbenzo[k]fluoranthene
CID 58390175
6-phenyl-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine
CID 168759181
6-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 122426050
9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58535154
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
3-(4-naphthalen-2-ylphenyl)-7,12-diphenylbenzo[k]fluoranthene
CID 140717774
2-(10-phenylanthracen-9-yl)-4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene
CID 90209751

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-phenylnaphtho[2,3-b][1]benzothiol-6-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine?
The IUPAC name of 4-[3-(2-phenylnaphtho[2,3-b][1]benzothiol-6-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine (CID 90209873) is 4-[3-(2-phenylnaphtho[2,3-b][1]benzothiol-6-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine.
What is the SMILES notation for 4-[3-(2-phenylnaphtho[2,3-b][1]benzothiol-6-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine?
The canonical SMILES for 4-[3-(2-phenylnaphtho[2,3-b][1]benzothiol-6-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine is c1ccc(-c2ccc3sc4c(-c5ccc6c7c(cccc57)-c5c-6c(-c6ccncc6)c6ccccc6c5-c5ccncc5)c5ccccc5cc4c3c2)cc1.
What is the InChIKey of 4-[3-(2-phenylnaphtho[2,3-b][1]benzothiol-6-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine?
The InChIKey is FCOQMICWBOMHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2S/c1-2-9-31(10-3-1)34-17-20-45-43(29-34)44-30-35-11-4-5-12-36(35)49(52(44)55-45)40-18-19-42-48-39(40)15-8-16-41(48)50-46(32-21-25-53-26-22-32)37-13-6-7-14-38(37)47(51(42)50)33-23-27-54-28-24-33/h1-30H.
What are the key properties of 4-[3-(2-phenylnaphtho[2,3-b][1]benzothiol-6-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine?
4-[3-(2-phenylnaphtho[2,3-b][1]benzothiol-6-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine has a molecular weight of 714.89 g/mol, XLogP of 14.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-phenylnaphtho[2,3-b][1]benzothiol-6-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine is sourced from PubChem (CID 90209873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).