4-[4-[8-[4-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]-2,6-diphenylpyridine

C58H40N2S — CID 130440147

IUPAC4-[4-[8-[4-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]-2,6-diphenylpyridine
SMILESC1=C(c2ccc(-c3ccc4sc5ccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)c7)cc6)cc5c4c3)cc2)C=C(c2ccccc2)NC1c1ccccc1
InChIInChI=1S/C58H40N2S/c1-5-13-43(14-6-1)53-35-49(36-54(59-53)44-15-7-2-8-16-44)41-25-21-39(22-26-41)47-29-31-57-51(33-47)52-34-48(30-32-58(52)61-57)40-23-27-42(28-24-40)50-37-55(45-17-9-3-10-18-45)60-56(38-50)46-19-11-4-12-20-46/h1-38,53,59H
InChIKeyAMCDTVNYEWGRTG-UHFFFAOYSA-N
MW797.04 g/mol
LogP15.55
Rot. Bonds8

About 4-[4-[8-[4-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]-2,6-diphenylpyridine

4-[4-[8-[4-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]-2,6-diphenylpyridine (PubChem CID 130440147) has the molecular formula C58H40N2S and a molecular weight of 797.04 g/mol. Its IUPAC name is 4-[4-[8-[4-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]-2,6-diphenylpyridine.

Molecular Properties

Compound Name4-[4-[8-[4-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]-2,6-diphenylpyridine
PubChem CID130440147
Molecular FormulaC58H40N2S
Molecular Weight797.04 g/mol
Exact Mass796.29
IUPAC Name4-[4-[8-[4-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]-2,6-diphenylpyridine
SMILESC1=C(c2ccc(-c3ccc4sc5ccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)c7)cc6)cc5c4c3)cc2)C=C(c2ccccc2)NC1c1ccccc1
InChIInChI=1S/C58H40N2S/c1-5-13-43(14-6-1)53-35-49(36-54(59-53)44-15-7-2-8-16-44)41-25-21-39(22-26-41)47-29-31-57-51(33-47)52-34-48(30-32-58(52)61-57)40-23-27-42(28-24-40)50-37-55(45-17-9-3-10-18-45)60-56(38-50)46-19-11-4-12-20-46/h1-38,53,59H
InChIKeyAMCDTVNYEWGRTG-UHFFFAOYSA-N
XLogP15.55
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.04
LogP ≤ 515.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4,6-diphenylpyrimidine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 161455917
2-naphthalen-2-yl-4-phenyl-6-(3-phenylphenyl)-1,2-dihydropyridine
CID 145212320
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
5-[4-[8-[4-(2,6-diphenyl-4-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]-2,7-diphenyl-4H-azepine
CID 130440151
2-(10-dibenzothiophen-2-yltriphenylen-1-yl)-4,6-diphenylpyridine
CID 138600120
2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155328614
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160765748
2-[3-(3-dibenzothiophen-2-yl-2-phenylphenyl)phenyl]-4,6-diphenylpyridine
CID 174327283
4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine
CID 155328901
2,6-diphenyl-4-[3-(4-phenyl-1,2-dihydropyridin-2-yl)-5-(4-phenyl-2-pyridinyl)phenyl]pyridine
CID 165154943
9-[3-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]carbazole
CID 130180910

Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-[4-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]-2,6-diphenylpyridine?
The IUPAC name of 4-[4-[8-[4-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]-2,6-diphenylpyridine (CID 130440147) is 4-[4-[8-[4-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]-2,6-diphenylpyridine.
What is the SMILES notation for 4-[4-[8-[4-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]-2,6-diphenylpyridine?
The canonical SMILES for 4-[4-[8-[4-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]-2,6-diphenylpyridine is C1=C(c2ccc(-c3ccc4sc5ccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)c7)cc6)cc5c4c3)cc2)C=C(c2ccccc2)NC1c1ccccc1.
What is the InChIKey of 4-[4-[8-[4-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]-2,6-diphenylpyridine?
The InChIKey is AMCDTVNYEWGRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2S/c1-5-13-43(14-6-1)53-35-49(36-54(59-53)44-15-7-2-8-16-44)41-25-21-39(22-26-41)47-29-31-57-51(33-47)52-34-48(30-32-58(52)61-57)40-23-27-42(28-24-40)50-37-55(45-17-9-3-10-18-45)60-56(38-50)46-19-11-4-12-20-46/h1-38,53,59H.
What are the key properties of 4-[4-[8-[4-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]-2,6-diphenylpyridine?
4-[4-[8-[4-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]-2,6-diphenylpyridine has a molecular weight of 797.04 g/mol, XLogP of 15.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[8-[4-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]-2,6-diphenylpyridine is sourced from PubChem (CID 130440147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).