2-[2-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-benzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine

C42H28N6O — CID 138671668

IUPAC2-[2-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-benzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
SMILESC=C/C=C\c1oc2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C42H28N6O/c1-2-3-26-34-36(42-47-39(30-21-12-6-13-22-30)44-40(48-42)31-23-14-7-15-24-31)35-32(25-16-27-33(35)49-34)41-45-37(28-17-8-4-9-18-28)43-38(46-41)29-19-10-5-11-20-29/h2-27H,1H2/b26-3-
InChIKeyPKFKRXZFGMGGBS-JZDBNNKSSA-N
MW632.73 g/mol
LogP10.00
Rot. Bonds8

About 2-[2-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-benzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine

2-[2-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-benzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 138671668) has the molecular formula C42H28N6O and a molecular weight of 632.73 g/mol. Its IUPAC name is 2-[2-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-benzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-benzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID138671668
Molecular FormulaC42H28N6O
Molecular Weight632.73 g/mol
Exact Mass632.23
IUPAC Name2-[2-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-benzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
SMILESC=C/C=C\c1oc2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C42H28N6O/c1-2-3-26-34-36(42-47-39(30-21-12-6-13-22-30)44-40(48-42)31-23-14-7-15-24-31)35-32(25-16-27-33(35)49-34)41-45-37(28-17-8-4-9-18-28)43-38(46-41)29-19-10-5-11-20-29/h2-27H,1H2/b26-3-
InChIKeyPKFKRXZFGMGGBS-JZDBNNKSSA-N
XLogP10.00
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.73
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-benzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[2-[(1Z)-buta-1,3-dienyl]-4-dibenzofuran-4-yl-1-benzofuran-3-yl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 170292410
2-phenyl-4-(9-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741510
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzofuro[3,2-d]pyrimidine
CID 162457178
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-4-yl]-6-phenyl-1,3,5-triazine
CID 155049857
2-(16-oxapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaen-15-yl)-4,6-diphenyl-1,3,5-triazine
CID 149342130
2,4-di(dibenzofuran-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138730102
2-(9-naphthalen-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166742190
2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 122423525
2-(2-dibenzofuran-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 118507613
2-dibenzofuran-1-yl-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 171607729
2,4-diphenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 125480081
2,4-diphenyl-6-[7-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164797247

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-benzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[2-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-benzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine (CID 138671668) is 2-[2-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-benzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[2-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-benzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[2-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-benzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine is C=C/C=C\c1oc2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-[2-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-benzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is PKFKRXZFGMGGBS-JZDBNNKSSA-N. The full InChI is InChI=1S/C42H28N6O/c1-2-3-26-34-36(42-47-39(30-21-12-6-13-22-30)44-40(48-42)31-23-14-7-15-24-31)35-32(25-16-27-33(35)49-34)41-45-37(28-17-8-4-9-18-28)43-38(46-41)29-19-10-5-11-20-29/h2-27H,1H2/b26-3-.
What are the key properties of 2-[2-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-benzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine?
2-[2-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-benzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 632.73 g/mol, XLogP of 10.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-benzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 138671668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).