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

C54H36N6 — CID 121311721

IUPAC4-phenyl-2,6-bis[3-[3-(5-pyridin-3-yl-2-pyridinyl)phenyl]phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc(-c5ccc(-c6cccnc6)cn5)c4)c3)nc(-c3cccc(-c4cccc(-c5ccc(-c6cccnc6)cn5)c4)c3)n2)cc1
InChIInChI=1S/C54H36N6/c1-2-10-37(11-3-1)52-32-53(44-18-6-14-40(30-44)38-12-4-16-42(28-38)50-24-22-48(35-57-50)46-20-8-26-55-33-46)60-54(59-52)45-19-7-15-41(31-45)39-13-5-17-43(29-39)51-25-23-49(36-58-51)47-21-9-27-56-34-47/h1-36H
InChIKeyZTWHLNQDCOQNBK-UHFFFAOYSA-N
MW768.92 g/mol
LogP13.06
Rot. Bonds9

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

4-phenyl-2,6-bis[3-[3-(5-pyridin-3-yl-2-pyridinyl)phenyl]phenyl]pyrimidine (PubChem CID 121311721) has the molecular formula C54H36N6 and a molecular weight of 768.92 g/mol. Its IUPAC name is 4-phenyl-2,6-bis[3-[3-(5-pyridin-3-yl-2-pyridinyl)phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2,6-bis[3-[3-(5-pyridin-3-yl-2-pyridinyl)phenyl]phenyl]pyrimidine
PubChem CID121311721
Molecular FormulaC54H36N6
Molecular Weight768.92 g/mol
Exact Mass768.30
IUPAC Name4-phenyl-2,6-bis[3-[3-(5-pyridin-3-yl-2-pyridinyl)phenyl]phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc(-c5ccc(-c6cccnc6)cn5)c4)c3)nc(-c3cccc(-c4cccc(-c5ccc(-c6cccnc6)cn5)c4)c3)n2)cc1
InChIInChI=1S/C54H36N6/c1-2-10-37(11-3-1)52-32-53(44-18-6-14-40(30-44)38-12-4-16-42(28-38)50-24-22-48(35-57-50)46-20-8-26-55-33-46)60-54(59-52)45-19-7-15-41(31-45)39-13-5-17-43(29-39)51-25-23-49(36-58-51)47-21-9-27-56-34-47/h1-36H
InChIKeyZTWHLNQDCOQNBK-UHFFFAOYSA-N
XLogP13.06
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.92
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2,6-bis[3-[3-(5-pyridin-3-yl-2-pyridinyl)phenyl]phenyl]pyrimidine?
The IUPAC name of 4-phenyl-2,6-bis[3-[3-(5-pyridin-3-yl-2-pyridinyl)phenyl]phenyl]pyrimidine (CID 121311721) is 4-phenyl-2,6-bis[3-[3-(5-pyridin-3-yl-2-pyridinyl)phenyl]phenyl]pyrimidine.
What is the SMILES notation for 4-phenyl-2,6-bis[3-[3-(5-pyridin-3-yl-2-pyridinyl)phenyl]phenyl]pyrimidine?
The canonical SMILES for 4-phenyl-2,6-bis[3-[3-(5-pyridin-3-yl-2-pyridinyl)phenyl]phenyl]pyrimidine is c1ccc(-c2cc(-c3cccc(-c4cccc(-c5ccc(-c6cccnc6)cn5)c4)c3)nc(-c3cccc(-c4cccc(-c5ccc(-c6cccnc6)cn5)c4)c3)n2)cc1.
What is the InChIKey of 4-phenyl-2,6-bis[3-[3-(5-pyridin-3-yl-2-pyridinyl)phenyl]phenyl]pyrimidine?
The InChIKey is ZTWHLNQDCOQNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N6/c1-2-10-37(11-3-1)52-32-53(44-18-6-14-40(30-44)38-12-4-16-42(28-38)50-24-22-48(35-57-50)46-20-8-26-55-33-46)60-54(59-52)45-19-7-15-41(31-45)39-13-5-17-43(29-39)51-25-23-49(36-58-51)47-21-9-27-56-34-47/h1-36H.
What are the key properties of 4-phenyl-2,6-bis[3-[3-(5-pyridin-3-yl-2-pyridinyl)phenyl]phenyl]pyrimidine?
4-phenyl-2,6-bis[3-[3-(5-pyridin-3-yl-2-pyridinyl)phenyl]phenyl]pyrimidine has a molecular weight of 768.92 g/mol, XLogP of 13.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2,6-bis[3-[3-(5-pyridin-3-yl-2-pyridinyl)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 121311721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).