3-[3-[4-(3-cycloocta-1,5,7-trien-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridine

C38H29N5 — CID 123707215

IUPAC3-[3-[4-(3-cycloocta-1,5,7-trien-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridine
SMILESC1=CCCC=C(c2cccc(-n3c(-c4cccc(-c5cccnc5)c4)nnc3-c3cccc(-c4cccnc4)c3)c2)C=C1
InChIInChI=1S/C38H29N5/c1-2-4-11-28(12-5-3-1)31-15-8-20-36(25-31)43-37(32-16-6-13-29(23-32)34-18-9-21-39-26-34)41-42-38(43)33-17-7-14-30(24-33)35-19-10-22-40-27-35/h1-2,4,6-27H,3,5H2
InChIKeyOCVCBYYLJGQXOK-UHFFFAOYSA-N
MW555.69 g/mol
LogP9.01
Rot. Bonds6

About 3-[3-[4-(3-cycloocta-1,5,7-trien-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridine

3-[3-[4-(3-cycloocta-1,5,7-trien-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridine (PubChem CID 123707215) has the molecular formula C38H29N5 and a molecular weight of 555.69 g/mol. Its IUPAC name is 3-[3-[4-(3-cycloocta-1,5,7-trien-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridine.

Molecular Properties

Compound Name3-[3-[4-(3-cycloocta-1,5,7-trien-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridine
PubChem CID123707215
Molecular FormulaC38H29N5
Molecular Weight555.69 g/mol
Exact Mass555.24
IUPAC Name3-[3-[4-(3-cycloocta-1,5,7-trien-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridine
SMILESC1=CCCC=C(c2cccc(-n3c(-c4cccc(-c5cccnc5)c4)nnc3-c3cccc(-c4cccnc4)c3)c2)C=C1
InChIInChI=1S/C38H29N5/c1-2-4-11-28(12-5-3-1)31-15-8-20-36(25-31)43-37(32-16-6-13-29(23-32)34-18-9-21-39-26-34)41-42-38(43)33-17-7-14-30(24-33)35-19-10-22-40-27-35/h1-2,4,6-27H,3,5H2
InChIKeyOCVCBYYLJGQXOK-UHFFFAOYSA-N
XLogP9.01
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-[4-[4-[3-(1,2-dihydropyridin-5-yl)phenyl]phenyl]-5-[4-(3-pyridin-3-ylphenyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]pyridine
CID 144863983
2-phenylcycloocta-1,3,5-triene
CID 123254366
benzene;3-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 158338475
3-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine
CID 59266205
3-(3-piperidin-1-ylphenyl)pyridine
CID 166240155
3-[4-[3,5-bis(3-phenyl-4-pyridin-3-ylphenyl)-1,2,4-triazol-4-yl]-2-phenylphenyl]pyridine
CID 118483563
4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine
CID 145280952
1-(3-pyridin-3-ylphenyl)piperazine
CID 150431219
3-carbazol-9-yl-9-(3-pyridin-3-ylphenyl)carbazole
CID 126749641
3-(3-pyridin-3-ylphenyl)pyridine;4-(3-pyridin-4-ylphenyl)pyridine
CID 158129947
3-[3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]-5-[3-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]pyridine
CID 144738838
3,5-diphenyl-4-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,2,4-triazole
CID 122647995

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-cycloocta-1,5,7-trien-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridine?
The IUPAC name of 3-[3-[4-(3-cycloocta-1,5,7-trien-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridine (CID 123707215) is 3-[3-[4-(3-cycloocta-1,5,7-trien-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridine.
What is the SMILES notation for 3-[3-[4-(3-cycloocta-1,5,7-trien-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridine?
The canonical SMILES for 3-[3-[4-(3-cycloocta-1,5,7-trien-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridine is C1=CCCC=C(c2cccc(-n3c(-c4cccc(-c5cccnc5)c4)nnc3-c3cccc(-c4cccnc4)c3)c2)C=C1.
What is the InChIKey of 3-[3-[4-(3-cycloocta-1,5,7-trien-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridine?
The InChIKey is OCVCBYYLJGQXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N5/c1-2-4-11-28(12-5-3-1)31-15-8-20-36(25-31)43-37(32-16-6-13-29(23-32)34-18-9-21-39-26-34)41-42-38(43)33-17-7-14-30(24-33)35-19-10-22-40-27-35/h1-2,4,6-27H,3,5H2.
What are the key properties of 3-[3-[4-(3-cycloocta-1,5,7-trien-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridine?
3-[3-[4-(3-cycloocta-1,5,7-trien-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridine has a molecular weight of 555.69 g/mol, XLogP of 9.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3-cycloocta-1,5,7-trien-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridine is sourced from PubChem (CID 123707215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).