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

C91H61N5O — CID 156674199

IUPAC2-[4-[2-[3,5-bis[2-[2-(3-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccn4)ccc3-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ncccn5)cc4Oc4cccc(-c5ccccn5)c4)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4-c4cccc(-c5ccccc5)c4)c3)c2)cc1
InChIInChI=1S/C91H61N5O/c1-3-23-62(24-4-1)64-27-19-29-66(53-64)85-59-69(88-40-14-17-49-93-88)42-45-82(85)79-36-10-7-33-76(79)72-55-73(77-34-8-11-37-80(77)83-46-43-70(89-41-15-18-50-94-89)60-86(83)67-30-20-28-65(54-67)63-25-5-2-6-26-63)57-74(56-72)78-35-9-12-38-81(78)84-47-44-71(91-95-51-22-52-96-91)61-90(84)97-75-32-21-31-68(58-75)87-39-13-16-48-92-87/h1-61H
InChIKeyXKFCREDTDZVHEA-UHFFFAOYSA-N
MW1240.52 g/mol
LogP23.79
Rot. Bonds16

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

2-[4-[2-[3,5-bis[2-[2-(3-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine (PubChem CID 156674199) has the molecular formula C91H61N5O and a molecular weight of 1240.52 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-[2-(3-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name2-[4-[2-[3,5-bis[2-[2-(3-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine
PubChem CID156674199
Molecular FormulaC91H61N5O
Molecular Weight1240.52 g/mol
Exact Mass1239.49
IUPAC Name2-[4-[2-[3,5-bis[2-[2-(3-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccn4)ccc3-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ncccn5)cc4Oc4cccc(-c5ccccn5)c4)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4-c4cccc(-c5ccccc5)c4)c3)c2)cc1
InChIInChI=1S/C91H61N5O/c1-3-23-62(24-4-1)64-27-19-29-66(53-64)85-59-69(88-40-14-17-49-93-88)42-45-82(85)79-36-10-7-33-76(79)72-55-73(77-34-8-11-37-80(77)83-46-43-70(89-41-15-18-50-94-89)60-86(83)67-30-20-28-65(54-67)63-25-5-2-6-26-63)57-74(56-72)78-35-9-12-38-81(78)84-47-44-71(91-95-51-22-52-96-91)61-90(84)97-75-32-21-31-68(58-75)87-39-13-16-48-92-87/h1-61H
InChIKeyXKFCREDTDZVHEA-UHFFFAOYSA-N
XLogP23.79
TPSA73.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001240.52
LogP ≤ 523.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-[2-(3-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine?
The IUPAC name of 2-[4-[2-[3,5-bis[2-[2-(3-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine (CID 156674199) is 2-[4-[2-[3,5-bis[2-[2-(3-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine.
What is the SMILES notation for 2-[4-[2-[3,5-bis[2-[2-(3-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine?
The canonical SMILES for 2-[4-[2-[3,5-bis[2-[2-(3-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine is c1ccc(-c2cccc(-c3cc(-c4ccccn4)ccc3-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ncccn5)cc4Oc4cccc(-c5ccccn5)c4)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4-c4cccc(-c5ccccc5)c4)c3)c2)cc1.
What is the InChIKey of 2-[4-[2-[3,5-bis[2-[2-(3-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine?
The InChIKey is XKFCREDTDZVHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H61N5O/c1-3-23-62(24-4-1)64-27-19-29-66(53-64)85-59-69(88-40-14-17-49-93-88)42-45-82(85)79-36-10-7-33-76(79)72-55-73(77-34-8-11-37-80(77)83-46-43-70(89-41-15-18-50-94-89)60-86(83)67-30-20-28-65(54-67)63-25-5-2-6-26-63)57-74(56-72)78-35-9-12-38-81(78)84-47-44-71(91-95-51-22-52-96-91)61-90(84)97-75-32-21-31-68(58-75)87-39-13-16-48-92-87/h1-61H.
What are the key properties of 2-[4-[2-[3,5-bis[2-[2-(3-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine?
2-[4-[2-[3,5-bis[2-[2-(3-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine has a molecular weight of 1240.52 g/mol, XLogP of 23.79, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis[2-[2-(3-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine is sourced from PubChem (CID 156674199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).