5-[2-[3-(2-bromophenyl)-5-[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine

C55H47BrN2 — CID 122487864

IUPAC5-[2-[3-(2-bromophenyl)-5-[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine
SMILESCC1(C)c2ccc(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5Br)cc(-c5ccccc5-c5ccc(-c6ccccc6)nc5)c4)cn3)cc2C(C)(C)C1(C)C
InChIInChI=1S/C55H47BrN2/c1-53(2)48-27-24-37(33-49(48)54(3,4)55(53,5)6)52-29-26-39(35-58-52)44-19-11-13-21-46(44)41-30-40(31-42(32-41)47-22-14-15-23-50(47)56)45-20-12-10-18-43(45)38-25-28-51(57-34-38)36-16-8-7-9-17-36/h7-35H,1-6H3
InChIKeyUJOFSFHORGAKNB-UHFFFAOYSA-N
MW815.90 g/mol
LogP15.50
Rot. Bonds7

About 5-[2-[3-(2-bromophenyl)-5-[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine

5-[2-[3-(2-bromophenyl)-5-[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine (PubChem CID 122487864) has the molecular formula C55H47BrN2 and a molecular weight of 815.90 g/mol. Its IUPAC name is 5-[2-[3-(2-bromophenyl)-5-[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine.

Molecular Properties

Compound Name5-[2-[3-(2-bromophenyl)-5-[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine
PubChem CID122487864
Molecular FormulaC55H47BrN2
Molecular Weight815.90 g/mol
Exact Mass814.29
IUPAC Name5-[2-[3-(2-bromophenyl)-5-[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine
SMILESCC1(C)c2ccc(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5Br)cc(-c5ccccc5-c5ccc(-c6ccccc6)nc5)c4)cn3)cc2C(C)(C)C1(C)C
InChIInChI=1S/C55H47BrN2/c1-53(2)48-27-24-37(33-49(48)54(3,4)55(53,5)6)52-29-26-39(35-58-52)44-19-11-13-21-46(44)41-30-40(31-42(32-41)47-22-14-15-23-50(47)56)45-20-12-10-18-43(45)38-25-28-51(57-34-38)36-16-8-7-9-17-36/h7-35H,1-6H3
InChIKeyUJOFSFHORGAKNB-UHFFFAOYSA-N
XLogP15.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.90
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(2-bromophenyl)-5-[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine?
The IUPAC name of 5-[2-[3-(2-bromophenyl)-5-[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine (CID 122487864) is 5-[2-[3-(2-bromophenyl)-5-[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine.
What is the SMILES notation for 5-[2-[3-(2-bromophenyl)-5-[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine?
The canonical SMILES for 5-[2-[3-(2-bromophenyl)-5-[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine is CC1(C)c2ccc(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5Br)cc(-c5ccccc5-c5ccc(-c6ccccc6)nc5)c4)cn3)cc2C(C)(C)C1(C)C.
What is the InChIKey of 5-[2-[3-(2-bromophenyl)-5-[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine?
The InChIKey is UJOFSFHORGAKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47BrN2/c1-53(2)48-27-24-37(33-49(48)54(3,4)55(53,5)6)52-29-26-39(35-58-52)44-19-11-13-21-46(44)41-30-40(31-42(32-41)47-22-14-15-23-50(47)56)45-20-12-10-18-43(45)38-25-28-51(57-34-38)36-16-8-7-9-17-36/h7-35H,1-6H3.
What are the key properties of 5-[2-[3-(2-bromophenyl)-5-[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine?
5-[2-[3-(2-bromophenyl)-5-[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine has a molecular weight of 815.90 g/mol, XLogP of 15.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(2-bromophenyl)-5-[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine is sourced from PubChem (CID 122487864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).