4-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]-6-(4-phenylphenyl)-2-[(2E,4E)-5-pyridin-4-ylhepta-2,4,6-trien-2-yl]pyrimidine

C56H41N5 — CID 130469961

IUPAC4-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]-6-(4-phenylphenyl)-2-[(2E,4E)-5-pyridin-4-ylhepta-2,4,6-trien-2-yl]pyrimidine
SMILESC=C/C(=C\C=C(/C)c1nc(-c2ccc(-c3ccccc3)cc2)cc(-c2cc(-c3cccc(-c4cccnc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)n1)c1ccncc1
InChIInChI=1S/C56H41N5/c1-3-40(43-25-29-57-30-26-43)20-19-39(2)56-60-54(44-23-21-42(22-24-44)41-11-5-4-6-12-41)36-55(61-56)53-34-51(47-15-7-13-45(31-47)49-17-9-27-58-37-49)33-52(35-53)48-16-8-14-46(32-48)50-18-10-28-59-38-50/h3-38H,1H2,2H3/b39-19+,40-20+
InChIKeyRBQDRUDKRHNVLJ-DVIGQUAASA-N
MW783.98 g/mol
LogP14.00
Rot. Bonds11

About 4-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]-6-(4-phenylphenyl)-2-[(2E,4E)-5-pyridin-4-ylhepta-2,4,6-trien-2-yl]pyrimidine

4-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]-6-(4-phenylphenyl)-2-[(2E,4E)-5-pyridin-4-ylhepta-2,4,6-trien-2-yl]pyrimidine (PubChem CID 130469961) has the molecular formula C56H41N5 and a molecular weight of 783.98 g/mol. Its IUPAC name is 4-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]-6-(4-phenylphenyl)-2-[(2E,4E)-5-pyridin-4-ylhepta-2,4,6-trien-2-yl]pyrimidine.

Molecular Properties

Compound Name4-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]-6-(4-phenylphenyl)-2-[(2E,4E)-5-pyridin-4-ylhepta-2,4,6-trien-2-yl]pyrimidine
PubChem CID130469961
Molecular FormulaC56H41N5
Molecular Weight783.98 g/mol
Exact Mass783.34
IUPAC Name4-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]-6-(4-phenylphenyl)-2-[(2E,4E)-5-pyridin-4-ylhepta-2,4,6-trien-2-yl]pyrimidine
SMILESC=C/C(=C\C=C(/C)c1nc(-c2ccc(-c3ccccc3)cc2)cc(-c2cc(-c3cccc(-c4cccnc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)n1)c1ccncc1
InChIInChI=1S/C56H41N5/c1-3-40(43-25-29-57-30-26-43)20-19-39(2)56-60-54(44-23-21-42(22-24-44)41-11-5-4-6-12-41)36-55(61-56)53-34-51(47-15-7-13-45(31-47)49-17-9-27-58-37-49)33-52(35-53)48-16-8-14-46(32-48)50-18-10-28-59-38-50/h3-38H,1H2,2H3/b39-19+,40-20+
InChIKeyRBQDRUDKRHNVLJ-DVIGQUAASA-N
XLogP14.00
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.98
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]-6-(4-phenylphenyl)-2-[(2E,4E)-5-pyridin-4-ylhepta-2,4,6-trien-2-yl]pyrimidine?
The IUPAC name of 4-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]-6-(4-phenylphenyl)-2-[(2E,4E)-5-pyridin-4-ylhepta-2,4,6-trien-2-yl]pyrimidine (CID 130469961) is 4-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]-6-(4-phenylphenyl)-2-[(2E,4E)-5-pyridin-4-ylhepta-2,4,6-trien-2-yl]pyrimidine.
What is the SMILES notation for 4-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]-6-(4-phenylphenyl)-2-[(2E,4E)-5-pyridin-4-ylhepta-2,4,6-trien-2-yl]pyrimidine?
The canonical SMILES for 4-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]-6-(4-phenylphenyl)-2-[(2E,4E)-5-pyridin-4-ylhepta-2,4,6-trien-2-yl]pyrimidine is C=C/C(=C\C=C(/C)c1nc(-c2ccc(-c3ccccc3)cc2)cc(-c2cc(-c3cccc(-c4cccnc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)n1)c1ccncc1.
What is the InChIKey of 4-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]-6-(4-phenylphenyl)-2-[(2E,4E)-5-pyridin-4-ylhepta-2,4,6-trien-2-yl]pyrimidine?
The InChIKey is RBQDRUDKRHNVLJ-DVIGQUAASA-N. The full InChI is InChI=1S/C56H41N5/c1-3-40(43-25-29-57-30-26-43)20-19-39(2)56-60-54(44-23-21-42(22-24-44)41-11-5-4-6-12-41)36-55(61-56)53-34-51(47-15-7-13-45(31-47)49-17-9-27-58-37-49)33-52(35-53)48-16-8-14-46(32-48)50-18-10-28-59-38-50/h3-38H,1H2,2H3/b39-19+,40-20+.
What are the key properties of 4-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]-6-(4-phenylphenyl)-2-[(2E,4E)-5-pyridin-4-ylhepta-2,4,6-trien-2-yl]pyrimidine?
4-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]-6-(4-phenylphenyl)-2-[(2E,4E)-5-pyridin-4-ylhepta-2,4,6-trien-2-yl]pyrimidine has a molecular weight of 783.98 g/mol, XLogP of 14.00, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]-6-(4-phenylphenyl)-2-[(2E,4E)-5-pyridin-4-ylhepta-2,4,6-trien-2-yl]pyrimidine is sourced from PubChem (CID 130469961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).