2-[6-[4-(2-bromophenyl)phenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine

C44H29BrN4 — CID 134226256

IUPAC2-[6-[4-(2-bromophenyl)phenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
SMILESBrc1ccccc1-c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)cn2)cc1
InChIInChI=1S/C44H29BrN4/c45-40-20-8-7-19-39(40)32-21-23-33(24-22-32)41-26-25-38(29-46-41)44-48-42(36-17-9-15-34(27-36)30-11-3-1-4-12-30)47-43(49-44)37-18-10-16-35(28-37)31-13-5-2-6-14-31/h1-29H
InChIKeyMNKCLQSOFRAFFG-UHFFFAOYSA-N
MW693.65 g/mol
LogP11.70
Rot. Bonds7

About 2-[6-[4-(2-bromophenyl)phenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine

2-[6-[4-(2-bromophenyl)phenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine (PubChem CID 134226256) has the molecular formula C44H29BrN4 and a molecular weight of 693.65 g/mol. Its IUPAC name is 2-[6-[4-(2-bromophenyl)phenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[6-[4-(2-bromophenyl)phenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
PubChem CID134226256
Molecular FormulaC44H29BrN4
Molecular Weight693.65 g/mol
Exact Mass692.16
IUPAC Name2-[6-[4-(2-bromophenyl)phenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
SMILESBrc1ccccc1-c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)cn2)cc1
InChIInChI=1S/C44H29BrN4/c45-40-20-8-7-19-39(40)32-21-23-33(24-22-32)41-26-25-38(29-46-41)44-48-42(36-17-9-15-34(27-36)30-11-3-1-4-12-30)47-43(49-44)37-18-10-16-35(28-37)31-13-5-2-6-14-31/h1-29H
InChIKeyMNKCLQSOFRAFFG-UHFFFAOYSA-N
XLogP11.70
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.65
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2-bromophenyl)phenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[6-[4-(2-bromophenyl)phenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine (CID 134226256) is 2-[6-[4-(2-bromophenyl)phenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[6-[4-(2-bromophenyl)phenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[6-[4-(2-bromophenyl)phenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine is Brc1ccccc1-c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)cn2)cc1.
What is the InChIKey of 2-[6-[4-(2-bromophenyl)phenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is MNKCLQSOFRAFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29BrN4/c45-40-20-8-7-19-39(40)32-21-23-33(24-22-32)41-26-25-38(29-46-41)44-48-42(36-17-9-15-34(27-36)30-11-3-1-4-12-30)47-43(49-44)37-18-10-16-35(28-37)31-13-5-2-6-14-31/h1-29H.
What are the key properties of 2-[6-[4-(2-bromophenyl)phenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
2-[6-[4-(2-bromophenyl)phenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 693.65 g/mol, XLogP of 11.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2-bromophenyl)phenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 134226256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).