2-diphenylphosphoryl-8-(12-phenylbenzo[k]fluoranthen-7-yl)dibenzothiophene

C50H31OPS — CID 148794729

IUPAC2-diphenylphosphoryl-8-(12-phenylbenzo[k]fluoranthen-7-yl)dibenzothiophene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2sc3ccc(-c4c5c(c(-c6ccccc6)c6ccccc46)-c4cccc6cccc-5c46)cc3c2c1
InChIInChI=1S/C50H31OPS/c51-52(35-18-6-2-7-19-35,36-20-8-3-9-21-36)37-27-29-45-43(31-37)42-30-34(26-28-44(42)53-45)48-39-23-11-10-22-38(39)47(33-14-4-1-5-15-33)49-40-24-12-16-32-17-13-25-41(46(32)40)50(48)49/h1-31H
InChIKeyOMWLLUJUPJBAKX-UHFFFAOYSA-N
MW710.84 g/mol
LogP12.98
Rot. Bonds5

About 2-diphenylphosphoryl-8-(12-phenylbenzo[k]fluoranthen-7-yl)dibenzothiophene

2-diphenylphosphoryl-8-(12-phenylbenzo[k]fluoranthen-7-yl)dibenzothiophene (PubChem CID 148794729) has the molecular formula C50H31OPS and a molecular weight of 710.84 g/mol. Its IUPAC name is 2-diphenylphosphoryl-8-(12-phenylbenzo[k]fluoranthen-7-yl)dibenzothiophene.

Molecular Properties

Compound Name2-diphenylphosphoryl-8-(12-phenylbenzo[k]fluoranthen-7-yl)dibenzothiophene
PubChem CID148794729
Molecular FormulaC50H31OPS
Molecular Weight710.84 g/mol
Exact Mass710.18
IUPAC Name2-diphenylphosphoryl-8-(12-phenylbenzo[k]fluoranthen-7-yl)dibenzothiophene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2sc3ccc(-c4c5c(c(-c6ccccc6)c6ccccc46)-c4cccc6cccc-5c46)cc3c2c1
InChIInChI=1S/C50H31OPS/c51-52(35-18-6-2-7-19-35,36-20-8-3-9-21-36)37-27-29-45-43(31-37)42-30-34(26-28-44(42)53-45)48-39-23-11-10-22-38(39)47(33-14-4-1-5-15-33)49-40-24-12-16-32-17-13-25-41(46(32)40)50(48)49/h1-31H
InChIKeyOMWLLUJUPJBAKX-UHFFFAOYSA-N
XLogP12.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58535154
2-[[4-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]-pyridin-2-ylphosphoryl]pyridine
CID 144896225
13-dibenzothiophen-2-yl-11,14-diphenyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 122524500
6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-phenyldibenzothiophene
CID 90209671
5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58435252
8-[3,5-bis(diphenylphosphoryl)phenyl]-7,10-diphenylfluoranthene
CID 118028356
2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene
CID 162423752
9-phenyl-10-[4-[phenyl-(4-phenylphenyl)phosphoryl]phenyl]anthracene
CID 166031061
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421
5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58535151
4-[4-(3-diphenylphosphorylphenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167411227
4-[3-(2-phenylnaphtho[2,3-b][1]benzothiol-6-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine
CID 90209873

Frequently Asked Questions

What is the IUPAC name of 2-diphenylphosphoryl-8-(12-phenylbenzo[k]fluoranthen-7-yl)dibenzothiophene?
The IUPAC name of 2-diphenylphosphoryl-8-(12-phenylbenzo[k]fluoranthen-7-yl)dibenzothiophene (CID 148794729) is 2-diphenylphosphoryl-8-(12-phenylbenzo[k]fluoranthen-7-yl)dibenzothiophene.
What is the SMILES notation for 2-diphenylphosphoryl-8-(12-phenylbenzo[k]fluoranthen-7-yl)dibenzothiophene?
The canonical SMILES for 2-diphenylphosphoryl-8-(12-phenylbenzo[k]fluoranthen-7-yl)dibenzothiophene is O=P(c1ccccc1)(c1ccccc1)c1ccc2sc3ccc(-c4c5c(c(-c6ccccc6)c6ccccc46)-c4cccc6cccc-5c46)cc3c2c1.
What is the InChIKey of 2-diphenylphosphoryl-8-(12-phenylbenzo[k]fluoranthen-7-yl)dibenzothiophene?
The InChIKey is OMWLLUJUPJBAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31OPS/c51-52(35-18-6-2-7-19-35,36-20-8-3-9-21-36)37-27-29-45-43(31-37)42-30-34(26-28-44(42)53-45)48-39-23-11-10-22-38(39)47(33-14-4-1-5-15-33)49-40-24-12-16-32-17-13-25-41(46(32)40)50(48)49/h1-31H.
What are the key properties of 2-diphenylphosphoryl-8-(12-phenylbenzo[k]fluoranthen-7-yl)dibenzothiophene?
2-diphenylphosphoryl-8-(12-phenylbenzo[k]fluoranthen-7-yl)dibenzothiophene has a molecular weight of 710.84 g/mol, XLogP of 12.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenylphosphoryl-8-(12-phenylbenzo[k]fluoranthen-7-yl)dibenzothiophene is sourced from PubChem (CID 148794729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).