2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)phenyl]-3-pyridinyl]dibenzothiophen-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine

C69H53N3S — CID 176729022

IUPAC2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)phenyl]-3-pyridinyl]dibenzothiophen-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cc(-c2ccccc2)ncc1CCc1cc(CCc2cnc(-c3ccccc3)cc2C([2H])([2H])[2H])cc(-c2cc3sc4ccccc4c3cc2-c2ccc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)nc2)c1
InChIInChI=1S/C69H53N3S/c1-46-35-66(53-17-8-4-9-18-53)71-43-57(46)27-25-48-37-49(26-28-58-44-72-67(36-47(58)2)54-19-10-5-11-20-54)39-60(38-48)63-42-69-64(61-23-12-13-24-68(61)73-69)41-62(63)59-33-34-65(70-45-59)56-22-14-21-55(40-56)52-31-29-51(30-32-52)50-15-6-3-7-16-50/h3-24,29-45H,25-28H2,1-2H3/i1D3,2D3
InChIKeyCBYZBBJBNGXPCH-WFGJKAKNSA-N
MW962.31 g/mol
LogP18.10
Rot. Bonds15

About 2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)phenyl]-3-pyridinyl]dibenzothiophen-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine

2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)phenyl]-3-pyridinyl]dibenzothiophen-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine (PubChem CID 176729022) has the molecular formula C69H53N3S and a molecular weight of 962.31 g/mol. Its IUPAC name is 2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)phenyl]-3-pyridinyl]dibenzothiophen-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)phenyl]-3-pyridinyl]dibenzothiophen-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine
PubChem CID176729022
Molecular FormulaC69H53N3S
Molecular Weight962.31 g/mol
Exact Mass961.43
IUPAC Name2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)phenyl]-3-pyridinyl]dibenzothiophen-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cc(-c2ccccc2)ncc1CCc1cc(CCc2cnc(-c3ccccc3)cc2C([2H])([2H])[2H])cc(-c2cc3sc4ccccc4c3cc2-c2ccc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)nc2)c1
InChIInChI=1S/C69H53N3S/c1-46-35-66(53-17-8-4-9-18-53)71-43-57(46)27-25-48-37-49(26-28-58-44-72-67(36-47(58)2)54-19-10-5-11-20-54)39-60(38-48)63-42-69-64(61-23-12-13-24-68(61)73-69)41-62(63)59-33-34-65(70-45-59)56-22-14-21-55(40-56)52-31-29-51(30-32-52)50-15-6-3-7-16-50/h3-24,29-45H,25-28H2,1-2H3/i1D3,2D3
InChIKeyCBYZBBJBNGXPCH-WFGJKAKNSA-N
XLogP18.10
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.31
LogP ≤ 518.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)phenyl]-3-pyridinyl]dibenzothiophen-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine with MolForge

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Related Compounds

2-(4-fluorophenyl)-5-[2-[3-[3-fluoro-2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-[6-(4-fluorophenyl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine
CID 165148206
2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-3-dibenzothiophen-3-ylphenyl]-5-methylpyridine
CID 166565370
5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-6-fluorophenyl]-4-dibenzothiophen-3-yl-2-phenylpyridine;iridium(3+)
CID 165149452
2-dibenzothiophen-2-yl-4-[dideuterio(phenyl)methyl]-5-(trideuteriomethyl)pyridine
CID 162708265
5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-4-fluorophenyl]-2-phenyl-4-(4-phenylphenyl)pyridine
CID 165148575
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenyl-4-(4-phenylphenyl)pyridine
CID 177269899
2-(3-dibenzofuran-4-ylphenyl)-5-[2-[3-[2-[6-(3-dibenzofuran-4-ylphenyl)-4-methyl-3-pyridinyl]ethyl]-5-[2-[6-(3-dibenzofuran-4-ylphenyl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]-4-methylpyridine
CID 165148841
2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-3-dibenzothiophen-3-ylphenyl]-6-[[2-[4-[2-[3-[2-[4-isoquinolin-3-yl-2-(3-phenylphenyl)phenyl]phenyl]-5-[2-[4-(4-methyl-2-pyridinyl)phenyl]ethyl]phenyl]ethyl]phenyl]-4-pyridinyl]methyl]-4-phenylquinoline
CID 139429640
2-phenyl-5-[2-[3-[2-[6-(3-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine
CID 134191385
2-phenyl-5-[2-[3-[2-[6-[3-(3-phenylphenyl)phenyl]-4-(trideuteriomethyl)-3-pyridinyl]phenyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine
CID 153458053
5-(dideuteriomethyl)-4-phenyl-2-(8-phenyldibenzothiophen-2-yl)pyridine
CID 166575727
3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]phenol
CID 165148910

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)phenyl]-3-pyridinyl]dibenzothiophen-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine?
The IUPAC name of 2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)phenyl]-3-pyridinyl]dibenzothiophen-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine (CID 176729022) is 2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)phenyl]-3-pyridinyl]dibenzothiophen-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine.
What is the SMILES notation for 2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)phenyl]-3-pyridinyl]dibenzothiophen-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine?
The canonical SMILES for 2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)phenyl]-3-pyridinyl]dibenzothiophen-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cc(-c2ccccc2)ncc1CCc1cc(CCc2cnc(-c3ccccc3)cc2C([2H])([2H])[2H])cc(-c2cc3sc4ccccc4c3cc2-c2ccc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)nc2)c1.
What is the InChIKey of 2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)phenyl]-3-pyridinyl]dibenzothiophen-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine?
The InChIKey is CBYZBBJBNGXPCH-WFGJKAKNSA-N. The full InChI is InChI=1S/C69H53N3S/c1-46-35-66(53-17-8-4-9-18-53)71-43-57(46)27-25-48-37-49(26-28-58-44-72-67(36-47(58)2)54-19-10-5-11-20-54)39-60(38-48)63-42-69-64(61-23-12-13-24-68(61)73-69)41-62(63)59-33-34-65(70-45-59)56-22-14-21-55(40-56)52-31-29-51(30-32-52)50-15-6-3-7-16-50/h3-24,29-45H,25-28H2,1-2H3/i1D3,2D3.
What are the key properties of 2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)phenyl]-3-pyridinyl]dibenzothiophen-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine?
2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)phenyl]-3-pyridinyl]dibenzothiophen-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine has a molecular weight of 962.31 g/mol, XLogP of 18.10, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)phenyl]-3-pyridinyl]dibenzothiophen-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine is sourced from PubChem (CID 176729022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).