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

C108H72N6 — CID 134313268

IUPAC4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine
SMILESc1ccc(-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
InChIInChI=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
InChIKeyMBUXACPJQUEHPQ-UHFFFAOYSA-N
MW1453.81 g/mol
LogP28.06
Rot. Bonds18

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 Name4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine
PubChem CID134313268
Molecular FormulaC108H72N6
Molecular Weight1453.81 g/mol
Exact Mass1452.58
IUPAC Name4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine
SMILESc1ccc(-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
InChIInChI=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
InChIKeyMBUXACPJQUEHPQ-UHFFFAOYSA-N
XLogP28.06
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001453.81
LogP ≤ 528.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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).