5-[4-[8-[4-(2,6-diphenyl-4-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]-2,7-diphenyl-4H-azepine

C59H40N2S — CID 130440151

IUPAC5-[4-[8-[4-(2,6-diphenyl-4-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]-2,7-diphenyl-4H-azepine
SMILESC1=C(c2ccc(-c3ccc4sc5ccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)c7)cc6)cc5c4c3)cc2)CC=C(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C59H40N2S/c1-5-13-44(14-6-1)54-32-29-50(37-55(60-54)45-15-7-2-8-16-45)42-23-21-40(22-24-42)48-30-33-58-52(35-48)53-36-49(31-34-59(53)62-58)41-25-27-43(28-26-41)51-38-56(46-17-9-3-10-18-46)61-57(39-51)47-19-11-4-12-20-47/h1-28,30-39H,29H2
InChIKeyMXQHMEOCXVNPSV-UHFFFAOYSA-N
MW809.05 g/mol
LogP16.10
Rot. Bonds8

About 5-[4-[8-[4-(2,6-diphenyl-4-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]-2,7-diphenyl-4H-azepine

5-[4-[8-[4-(2,6-diphenyl-4-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]-2,7-diphenyl-4H-azepine (PubChem CID 130440151) has the molecular formula C59H40N2S and a molecular weight of 809.05 g/mol. Its IUPAC name is 5-[4-[8-[4-(2,6-diphenyl-4-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]-2,7-diphenyl-4H-azepine.

Molecular Properties

Compound Name5-[4-[8-[4-(2,6-diphenyl-4-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]-2,7-diphenyl-4H-azepine
PubChem CID130440151
Molecular FormulaC59H40N2S
Molecular Weight809.05 g/mol
Exact Mass808.29
IUPAC Name5-[4-[8-[4-(2,6-diphenyl-4-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]-2,7-diphenyl-4H-azepine
SMILESC1=C(c2ccc(-c3ccc4sc5ccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)c7)cc6)cc5c4c3)cc2)CC=C(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C59H40N2S/c1-5-13-44(14-6-1)54-32-29-50(37-55(60-54)45-15-7-2-8-16-45)42-23-21-40(22-24-42)48-30-33-58-52(35-48)53-36-49(31-34-59(53)62-58)41-25-27-43(28-26-41)51-38-56(46-17-9-3-10-18-46)61-57(39-51)47-19-11-4-12-20-47/h1-28,30-39H,29H2
InChIKeyMXQHMEOCXVNPSV-UHFFFAOYSA-N
XLogP16.10
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.05
LogP ≤ 516.10
H-Bond Donors ≤ 50
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-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
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
4-[4-[8-[4-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]-2,6-diphenylpyridine
CID 130440147
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-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine
CID 153316115
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4,6-diphenyl-2-pyridinyl)carbazole
CID 118014177
2,8-bis(3-naphthalen-2-yl-5-phenylphenyl)dibenzothiophene
CID 58971382

Frequently Asked Questions

What is the IUPAC name of 5-[4-[8-[4-(2,6-diphenyl-4-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]-2,7-diphenyl-4H-azepine?
The IUPAC name of 5-[4-[8-[4-(2,6-diphenyl-4-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]-2,7-diphenyl-4H-azepine (CID 130440151) is 5-[4-[8-[4-(2,6-diphenyl-4-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]-2,7-diphenyl-4H-azepine.
What is the SMILES notation for 5-[4-[8-[4-(2,6-diphenyl-4-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]-2,7-diphenyl-4H-azepine?
The canonical SMILES for 5-[4-[8-[4-(2,6-diphenyl-4-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]-2,7-diphenyl-4H-azepine is C1=C(c2ccc(-c3ccc4sc5ccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)c7)cc6)cc5c4c3)cc2)CC=C(c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of 5-[4-[8-[4-(2,6-diphenyl-4-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]-2,7-diphenyl-4H-azepine?
The InChIKey is MXQHMEOCXVNPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N2S/c1-5-13-44(14-6-1)54-32-29-50(37-55(60-54)45-15-7-2-8-16-45)42-23-21-40(22-24-42)48-30-33-58-52(35-48)53-36-49(31-34-59(53)62-58)41-25-27-43(28-26-41)51-38-56(46-17-9-3-10-18-46)61-57(39-51)47-19-11-4-12-20-47/h1-28,30-39H,29H2.
What are the key properties of 5-[4-[8-[4-(2,6-diphenyl-4-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]-2,7-diphenyl-4H-azepine?
5-[4-[8-[4-(2,6-diphenyl-4-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]-2,7-diphenyl-4H-azepine has a molecular weight of 809.05 g/mol, XLogP of 16.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[8-[4-(2,6-diphenyl-4-pyridinyl)phenyl]dibenzothiophen-2-yl]phenyl]-2,7-diphenyl-4H-azepine is sourced from PubChem (CID 130440151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).