2-[7-[phenyl-(7-pyridin-2-yldibenzothiophen-3-yl)phosphoryl]dibenzothiophen-3-yl]pyridine

C40H25N2OPS2 — CID 134596143

IUPAC2-[7-[phenyl-(7-pyridin-2-yldibenzothiophen-3-yl)phosphoryl]dibenzothiophen-3-yl]pyridine
SMILESO=P(c1ccccc1)(c1ccc2c(c1)sc1cc(-c3ccccn3)ccc12)c1ccc2c(c1)sc1cc(-c3ccccn3)ccc12
InChIInChI=1S/C40H25N2OPS2/c43-44(28-8-2-1-3-9-28,29-14-18-33-31-16-12-26(35-10-4-6-20-41-35)22-37(31)45-39(33)24-29)30-15-19-34-32-17-13-27(36-11-5-7-21-42-36)23-38(32)46-40(34)25-30/h1-25H
InChIKeyNBEGFFKLQCLQDL-UHFFFAOYSA-N
MW644.76 g/mol
LogP10.19
Rot. Bonds5

About 2-[7-[phenyl-(7-pyridin-2-yldibenzothiophen-3-yl)phosphoryl]dibenzothiophen-3-yl]pyridine

2-[7-[phenyl-(7-pyridin-2-yldibenzothiophen-3-yl)phosphoryl]dibenzothiophen-3-yl]pyridine (PubChem CID 134596143) has the molecular formula C40H25N2OPS2 and a molecular weight of 644.76 g/mol. Its IUPAC name is 2-[7-[phenyl-(7-pyridin-2-yldibenzothiophen-3-yl)phosphoryl]dibenzothiophen-3-yl]pyridine.

Molecular Properties

Compound Name2-[7-[phenyl-(7-pyridin-2-yldibenzothiophen-3-yl)phosphoryl]dibenzothiophen-3-yl]pyridine
PubChem CID134596143
Molecular FormulaC40H25N2OPS2
Molecular Weight644.76 g/mol
Exact Mass644.11
IUPAC Name2-[7-[phenyl-(7-pyridin-2-yldibenzothiophen-3-yl)phosphoryl]dibenzothiophen-3-yl]pyridine
SMILESO=P(c1ccccc1)(c1ccc2c(c1)sc1cc(-c3ccccn3)ccc12)c1ccc2c(c1)sc1cc(-c3ccccn3)ccc12
InChIInChI=1S/C40H25N2OPS2/c43-44(28-8-2-1-3-9-28,29-14-18-33-31-16-12-26(35-10-4-6-20-41-35)22-37(31)45-39(33)24-29)30-15-19-34-32-17-13-27(36-11-5-7-21-42-36)23-38(32)46-40(34)25-30/h1-25H
InChIKeyNBEGFFKLQCLQDL-UHFFFAOYSA-N
XLogP10.19
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(4-fluorophenyl)dibenzothiophen-2-yl]pyridine
CID 166576691
4-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N-phenyl-N-(4-pyridin-2-ylphenyl)aniline
CID 90076240
3-[(4-bromophenyl)-dibenzothiophen-3-ylphosphoryl]dibenzothiophene
CID 169086317
4-methyl-2-(7-phenyldibenzothiophen-3-yl)pyridine
CID 166575205
4-phenyl-2-(7-phenyldibenzothiophen-2-yl)pyridine
CID 166574154
3-(7-pyridin-2-yldibenzothiophen-2-yl)-5-[2-(3-pyridin-2-ylphenyl)phenyl]pyridine
CID 140814604
2-(5-dibenzothiophen-3-yl-2-pyridinyl)-4-phenyl-6-pyridin-2-ylpyridine
CID 164817004
2-[3-[4-[4-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]pyridine
CID 171461302
11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 158930325
2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline
CID 142462478
2-[7-(4-diphenylphosphorylphenyl)phenanthren-2-yl]-1,10-phenanthroline
CID 134470932
2-(6-diphenylphosphoryl-9,10-diphenylanthracen-2-yl)-1,10-phenanthroline
CID 134470904

Frequently Asked Questions

What is the IUPAC name of 2-[7-[phenyl-(7-pyridin-2-yldibenzothiophen-3-yl)phosphoryl]dibenzothiophen-3-yl]pyridine?
The IUPAC name of 2-[7-[phenyl-(7-pyridin-2-yldibenzothiophen-3-yl)phosphoryl]dibenzothiophen-3-yl]pyridine (CID 134596143) is 2-[7-[phenyl-(7-pyridin-2-yldibenzothiophen-3-yl)phosphoryl]dibenzothiophen-3-yl]pyridine.
What is the SMILES notation for 2-[7-[phenyl-(7-pyridin-2-yldibenzothiophen-3-yl)phosphoryl]dibenzothiophen-3-yl]pyridine?
The canonical SMILES for 2-[7-[phenyl-(7-pyridin-2-yldibenzothiophen-3-yl)phosphoryl]dibenzothiophen-3-yl]pyridine is O=P(c1ccccc1)(c1ccc2c(c1)sc1cc(-c3ccccn3)ccc12)c1ccc2c(c1)sc1cc(-c3ccccn3)ccc12.
What is the InChIKey of 2-[7-[phenyl-(7-pyridin-2-yldibenzothiophen-3-yl)phosphoryl]dibenzothiophen-3-yl]pyridine?
The InChIKey is NBEGFFKLQCLQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N2OPS2/c43-44(28-8-2-1-3-9-28,29-14-18-33-31-16-12-26(35-10-4-6-20-41-35)22-37(31)45-39(33)24-29)30-15-19-34-32-17-13-27(36-11-5-7-21-42-36)23-38(32)46-40(34)25-30/h1-25H.
What are the key properties of 2-[7-[phenyl-(7-pyridin-2-yldibenzothiophen-3-yl)phosphoryl]dibenzothiophen-3-yl]pyridine?
2-[7-[phenyl-(7-pyridin-2-yldibenzothiophen-3-yl)phosphoryl]dibenzothiophen-3-yl]pyridine has a molecular weight of 644.76 g/mol, XLogP of 10.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[phenyl-(7-pyridin-2-yldibenzothiophen-3-yl)phosphoryl]dibenzothiophen-3-yl]pyridine is sourced from PubChem (CID 134596143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).