4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine

C108H72N6 — CID 134313268

About 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine

4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine (PubChem CID 134313268) has the molecular formula C108H72N6 and a molecular weight of 1453.81 g/mol. Its IUPAC name is 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine
• PubChem CID: 134313268
• Molecular Formula: C108H72N6
• Molecular Weight: 1453.81 g/mol
• Exact Mass: 1452.58
• IUPAC Name: 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc(-c5cc(-c6ccc(-c7ccccc7-c7cc(-c8ccccc8-c8ccc(-c9ccccn9)cc8)cc(-c8ccccc8-c8ccc(-c9ccccn9)cc8)c7)cc6)ncn5)cc4)c3)cc2)nc1
• InChI: InChI=1S/C108H72N6/c1-7-27-97(91(21-1)73-37-49-79(50-38-73)103-33-13-17-61-109-103)85-65-86(98-28-8-2-22-92(98)74-39-51-80(52-40-74)104-34-14-18-62-110-104)68-89(67-85)101-31-11-5-25-95(101)77-45-57-83(58-46-77)107-71-108(114-72-113-107)84-59-47-78(48-60-84)96-26-6-12-32-102(96)90-69-87(99-29-9-3-23-93(99)75-41-53-81(54-42-75)105-35-15-19-63-111-105)66-88(70-90)100-30-10-4-24-94(100)76-43-55-82(56-44-76)106-36-16-20-64-112-106/h1-72H
• InChIKey: MBUXACPJQUEHPQ-UHFFFAOYSA-N
• XLogP: 28.06
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1453.81
LogP ≤ 5	28.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine?

The IUPAC name of 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine (CID 134313268) is 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine.

What is the SMILES notation for 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine?

The canonical SMILES for 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine is c1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc(-c5cc(-c6ccc(-c7ccccc7-c7cc(-c8ccccc8-c8ccc(-c9ccccn9)cc8)cc(-c8ccccc8-c8ccc(-c9ccccn9)cc8)c7)cc6)ncn5)cc4)c3)cc2)nc1.

What is the InChIKey of 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine?

The InChIKey is MBUXACPJQUEHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H72N6/c1-7-27-97(91(21-1)73-37-49-79(50-38-73)103-33-13-17-61-109-103)85-65-86(98-28-8-2-22-92(98)74-39-51-80(52-40-74)104-34-14-18-62-110-104)68-89(67-85)101-31-11-5-25-95(101)77-45-57-83(58-46-77)107-71-108(114-72-113-107)84-59-47-78(48-60-84)96-26-6-12-32-102(96)90-69-87(99-29-9-3-23-93(99)75-41-53-81(54-42-75)105-35-15-19-63-111-105)66-88(70-90)100-30-10-4-24-94(100)76-43-55-82(56-44-76)106-36-16-20-64-112-106/h1-72H.

What are the key properties of 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine?

4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine has a molecular weight of 1453.81 g/mol, XLogP of 28.06, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine is sourced from PubChem (CID 134313268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).