2-[3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-4-(5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine

C44H35N5 — CID 166956944

IUPAC2-[3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-4-(5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine
SMILESCC1C=CC=C(c2cc(-c3ccccc3)cc(-c3nc(C4=CCCC(c5ccccn5)=C4)nc(-c4cccc(-c5ccccn5)c4)n3)c2)C1
InChIInChI=1S/C44H35N5/c1-30-12-9-15-32(24-30)38-27-37(31-13-3-2-4-14-31)28-39(29-38)44-48-42(35-18-10-16-33(25-35)40-20-5-7-22-45-40)47-43(49-44)36-19-11-17-34(26-36)41-21-6-8-23-46-41/h2-10,12-16,18-23,25-30H,11,17,24H2,1H3
InChIKeyWQQOCFFWFYTYLH-UHFFFAOYSA-N
MW633.80 g/mol
LogP10.57
Rot. Bonds7

About 2-[3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-4-(5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine

2-[3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-4-(5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine (PubChem CID 166956944) has the molecular formula C44H35N5 and a molecular weight of 633.80 g/mol. Its IUPAC name is 2-[3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-4-(5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-4-(5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine
PubChem CID166956944
Molecular FormulaC44H35N5
Molecular Weight633.80 g/mol
Exact Mass633.29
IUPAC Name2-[3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-4-(5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine
SMILESCC1C=CC=C(c2cc(-c3ccccc3)cc(-c3nc(C4=CCCC(c5ccccn5)=C4)nc(-c4cccc(-c5ccccn5)c4)n3)c2)C1
InChIInChI=1S/C44H35N5/c1-30-12-9-15-32(24-30)38-27-37(31-13-3-2-4-14-31)28-39(29-38)44-48-42(35-18-10-16-33(25-35)40-20-5-7-22-45-40)47-43(49-44)36-19-11-17-34(26-36)41-21-6-8-23-46-41/h2-10,12-16,18-23,25-30H,11,17,24H2,1H3
InChIKeyWQQOCFFWFYTYLH-UHFFFAOYSA-N
XLogP10.57
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-4-(5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-4-(5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-4-(5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine (CID 166956944) is 2-[3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-4-(5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-4-(5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-4-(5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine is CC1C=CC=C(c2cc(-c3ccccc3)cc(-c3nc(C4=CCCC(c5ccccn5)=C4)nc(-c4cccc(-c5ccccn5)c4)n3)c2)C1.
What is the InChIKey of 2-[3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-4-(5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine?
The InChIKey is WQQOCFFWFYTYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N5/c1-30-12-9-15-32(24-30)38-27-37(31-13-3-2-4-14-31)28-39(29-38)44-48-42(35-18-10-16-33(25-35)40-20-5-7-22-45-40)47-43(49-44)36-19-11-17-34(26-36)41-21-6-8-23-46-41/h2-10,12-16,18-23,25-30H,11,17,24H2,1H3.
What are the key properties of 2-[3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-4-(5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine?
2-[3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-4-(5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine has a molecular weight of 633.80 g/mol, XLogP of 10.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-4-(5-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 166956944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).