4-(trideuteriomethyl)-2-[4-[2-[3-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]-2-triphenylen-2-ylphenyl]phenyl]phenyl]ethyl]phenyl]pyridine

C70H55N3 — CID 165149274

IUPAC4-(trideuteriomethyl)-2-[4-[2-[3-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]-2-triphenylen-2-ylphenyl]phenyl]phenyl]ethyl]phenyl]pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc(CCc3cc(CCc4ccc(-c5cc(C([2H])([2H])[2H])ccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccc(C([2H])([2H])[2H])cn5)cc4-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc2)nc1
InChIInChI=1S/C70H55N3/c1-46-36-37-71-70(38-46)54-28-24-50(25-29-54)19-21-52-39-51(20-18-49-22-26-53(27-23-49)68-34-16-47(2)44-72-68)40-57(41-52)58-10-4-5-11-59(58)64-33-31-56(69-35-17-48(3)45-73-69)43-66(64)55-30-32-65-62-14-7-6-12-60(62)61-13-8-9-15-63(61)67(65)42-55/h4-17,22-45H,18-21H2,1-3H3/i1D3,2D3,3D3
InChIKeyBVWYCBACHGGBPC-GQALSZNTSA-N
MW947.29 g/mol
LogP17.83
Rot. Bonds15

About 4-(trideuteriomethyl)-2-[4-[2-[3-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]-2-triphenylen-2-ylphenyl]phenyl]phenyl]ethyl]phenyl]pyridine

4-(trideuteriomethyl)-2-[4-[2-[3-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]-2-triphenylen-2-ylphenyl]phenyl]phenyl]ethyl]phenyl]pyridine (PubChem CID 165149274) has the molecular formula C70H55N3 and a molecular weight of 947.29 g/mol. Its IUPAC name is 4-(trideuteriomethyl)-2-[4-[2-[3-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]-2-triphenylen-2-ylphenyl]phenyl]phenyl]ethyl]phenyl]pyridine.

Molecular Properties

Compound Name4-(trideuteriomethyl)-2-[4-[2-[3-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]-2-triphenylen-2-ylphenyl]phenyl]phenyl]ethyl]phenyl]pyridine
PubChem CID165149274
Molecular FormulaC70H55N3
Molecular Weight947.29 g/mol
Exact Mass946.50
IUPAC Name4-(trideuteriomethyl)-2-[4-[2-[3-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]-2-triphenylen-2-ylphenyl]phenyl]phenyl]ethyl]phenyl]pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc(CCc3cc(CCc4ccc(-c5cc(C([2H])([2H])[2H])ccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccc(C([2H])([2H])[2H])cn5)cc4-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc2)nc1
InChIInChI=1S/C70H55N3/c1-46-36-37-71-70(38-46)54-28-24-50(25-29-54)19-21-52-39-51(20-18-49-22-26-53(27-23-49)68-34-16-47(2)44-72-68)40-57(41-52)58-10-4-5-11-59(58)64-33-31-56(69-35-17-48(3)45-73-69)43-66(64)55-30-32-65-62-14-7-6-12-60(62)61-13-8-9-15-63(61)67(65)42-55/h4-17,22-45H,18-21H2,1-3H3/i1D3,2D3,3D3
InChIKeyBVWYCBACHGGBPC-GQALSZNTSA-N
XLogP17.83
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.29
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[3-[2-[4-[4-(4-dibenzofuran-3-ylphenyl)-2-pyridinyl]phenyl]phenyl]-5-[2-[4-[4-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-(trideuteriomethyl)pyridine
CID 165148195
2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-3-dibenzothiophen-3-ylphenyl]-5-methylpyridine
CID 166565370
4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]-3-fluorobenzonitrile
CID 169297634
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]pyridine
CID 165148204
2-[4-[2-[3-[2-[4-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]phenyl]-5-[2-[4-[4-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-5-(trideuteriomethyl)pyridine
CID 153457967
2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2-pyridinyl]phenyl]phenyl]-5-methylphenyl]ethyl]phenyl]-5-(trideuteriomethyl)pyridine
CID 169048594
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]-5-methylpyridine
CID 153458455
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-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-dibenzofuran-2-ylbenzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)
CID 165148259
4-[3-cyano-4-[2-[2-[3-[2-[4-(4-methyl-2-pyridinyl)phenyl]ethyl]-5-[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl]phenyl]-2-(2,2-dimethylpropyl)benzonitrile
CID 169297737
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-3-[4-(3-phenylphenyl)phenyl]phenyl]pyridine
CID 164776327
4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[4-(2,6-dimethylphenyl)-5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]benzonitrile
CID 169297564

Frequently Asked Questions

What is the IUPAC name of 4-(trideuteriomethyl)-2-[4-[2-[3-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]-2-triphenylen-2-ylphenyl]phenyl]phenyl]ethyl]phenyl]pyridine?
The IUPAC name of 4-(trideuteriomethyl)-2-[4-[2-[3-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]-2-triphenylen-2-ylphenyl]phenyl]phenyl]ethyl]phenyl]pyridine (CID 165149274) is 4-(trideuteriomethyl)-2-[4-[2-[3-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]-2-triphenylen-2-ylphenyl]phenyl]phenyl]ethyl]phenyl]pyridine.
What is the SMILES notation for 4-(trideuteriomethyl)-2-[4-[2-[3-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]-2-triphenylen-2-ylphenyl]phenyl]phenyl]ethyl]phenyl]pyridine?
The canonical SMILES for 4-(trideuteriomethyl)-2-[4-[2-[3-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]-2-triphenylen-2-ylphenyl]phenyl]phenyl]ethyl]phenyl]pyridine is [2H]C([2H])([2H])c1ccc(-c2ccc(CCc3cc(CCc4ccc(-c5cc(C([2H])([2H])[2H])ccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccc(C([2H])([2H])[2H])cn5)cc4-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc2)nc1.
What is the InChIKey of 4-(trideuteriomethyl)-2-[4-[2-[3-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]-2-triphenylen-2-ylphenyl]phenyl]phenyl]ethyl]phenyl]pyridine?
The InChIKey is BVWYCBACHGGBPC-GQALSZNTSA-N. The full InChI is InChI=1S/C70H55N3/c1-46-36-37-71-70(38-46)54-28-24-50(25-29-54)19-21-52-39-51(20-18-49-22-26-53(27-23-49)68-34-16-47(2)44-72-68)40-57(41-52)58-10-4-5-11-59(58)64-33-31-56(69-35-17-48(3)45-73-69)43-66(64)55-30-32-65-62-14-7-6-12-60(62)61-13-8-9-15-63(61)67(65)42-55/h4-17,22-45H,18-21H2,1-3H3/i1D3,2D3,3D3.
What are the key properties of 4-(trideuteriomethyl)-2-[4-[2-[3-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]-2-triphenylen-2-ylphenyl]phenyl]phenyl]ethyl]phenyl]pyridine?
4-(trideuteriomethyl)-2-[4-[2-[3-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]-2-triphenylen-2-ylphenyl]phenyl]phenyl]ethyl]phenyl]pyridine has a molecular weight of 947.29 g/mol, XLogP of 17.83, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trideuteriomethyl)-2-[4-[2-[3-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]-2-triphenylen-2-ylphenyl]phenyl]phenyl]ethyl]phenyl]pyridine is sourced from PubChem (CID 165149274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).