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

C63H41N9 — CID 88542106

IUPAC2-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)c4)n3)cc2)cc1
InChIInChI=1S/C63H41N9/c1-3-15-42(16-4-1)44-23-27-46(28-24-44)61-70-62(47-29-25-45(26-30-47)43-17-5-2-6-18-43)72-63(71-61)52-36-48(50-38-57(53-19-7-11-31-64-53)68-58(39-50)54-20-8-12-32-65-54)35-49(37-52)51-40-59(55-21-9-13-33-66-55)69-60(41-51)56-22-10-14-34-67-56/h1-41H
InChIKeyHCOJZGQHBLJABQ-UHFFFAOYSA-N
MW924.08 g/mol
LogP14.58
Rot. Bonds11

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

2-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 88542106) has the molecular formula C63H41N9 and a molecular weight of 924.08 g/mol. Its IUPAC name is 2-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
PubChem CID88542106
Molecular FormulaC63H41N9
Molecular Weight924.08 g/mol
Exact Mass923.35
IUPAC Name2-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)c4)n3)cc2)cc1
InChIInChI=1S/C63H41N9/c1-3-15-42(16-4-1)44-23-27-46(28-24-44)61-70-62(47-29-25-45(26-30-47)43-17-5-2-6-18-43)72-63(71-61)52-36-48(50-38-57(53-19-7-11-31-64-53)68-58(39-50)54-20-8-12-32-65-54)35-49(37-52)51-40-59(55-21-9-13-33-66-55)69-60(41-51)56-22-10-14-34-67-56/h1-41H
InChIKeyHCOJZGQHBLJABQ-UHFFFAOYSA-N
XLogP14.58
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.08
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 88542106) is 2-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)c4)n3)cc2)cc1.
What is the InChIKey of 2-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is HCOJZGQHBLJABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N9/c1-3-15-42(16-4-1)44-23-27-46(28-24-44)61-70-62(47-29-25-45(26-30-47)43-17-5-2-6-18-43)72-63(71-61)52-36-48(50-38-57(53-19-7-11-31-64-53)68-58(39-50)54-20-8-12-32-65-54)35-49(37-52)51-40-59(55-21-9-13-33-66-55)69-60(41-51)56-22-10-14-34-67-56/h1-41H.
What are the key properties of 2-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
2-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 924.08 g/mol, XLogP of 14.58, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 88542106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).