2-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-4-cyclohexa-1,3-dien-1-ylhepta-2,4-dienyl]-4-(4-dibenzofuran-3-ylphenyl)-4-methyl-1H-1,3,5-triazine

C41H39N3O — CID 166864716

IUPAC2-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-4-cyclohexa-1,3-dien-1-ylhepta-2,4-dienyl]-4-(4-dibenzofuran-3-ylphenyl)-4-methyl-1H-1,3,5-triazine
SMILESCC/C=C(\C=C/CC1=NC(C)(c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)N=C(C2C=CC=CC2)N1)C1=CC=CCC1
InChIInChI=1S/C41H39N3O/c1-3-13-29(30-14-6-4-7-15-30)18-12-21-39-42-40(32-16-8-5-9-17-32)44-41(2,43-39)34-25-22-31(23-26-34)33-24-27-36-35-19-10-11-20-37(35)45-38(36)28-33/h4-6,8-14,16,18-20,22-28,32H,3,7,15,17,21H2,1-2H3,(H,42,43,44)/b18-12-,29-13+
InChIKeyPIWDQDDNPLJSTF-QRCKZWJJSA-N
MW589.78 g/mol
LogP10.52
Rot. Bonds8

About 2-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-4-cyclohexa-1,3-dien-1-ylhepta-2,4-dienyl]-4-(4-dibenzofuran-3-ylphenyl)-4-methyl-1H-1,3,5-triazine

2-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-4-cyclohexa-1,3-dien-1-ylhepta-2,4-dienyl]-4-(4-dibenzofuran-3-ylphenyl)-4-methyl-1H-1,3,5-triazine (PubChem CID 166864716) has the molecular formula C41H39N3O and a molecular weight of 589.78 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-4-cyclohexa-1,3-dien-1-ylhepta-2,4-dienyl]-4-(4-dibenzofuran-3-ylphenyl)-4-methyl-1H-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-4-cyclohexa-1,3-dien-1-ylhepta-2,4-dienyl]-4-(4-dibenzofuran-3-ylphenyl)-4-methyl-1H-1,3,5-triazine
PubChem CID166864716
Molecular FormulaC41H39N3O
Molecular Weight589.78 g/mol
Exact Mass589.31
IUPAC Name2-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-4-cyclohexa-1,3-dien-1-ylhepta-2,4-dienyl]-4-(4-dibenzofuran-3-ylphenyl)-4-methyl-1H-1,3,5-triazine
SMILESCC/C=C(\C=C/CC1=NC(C)(c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)N=C(C2C=CC=CC2)N1)C1=CC=CCC1
InChIInChI=1S/C41H39N3O/c1-3-13-29(30-14-6-4-7-15-30)18-12-21-39-42-40(32-16-8-5-9-17-32)44-41(2,43-39)34-25-22-31(23-26-34)33-24-27-36-35-19-10-11-20-37(35)45-38(36)28-33/h4-6,8-14,16,18-20,22-28,32H,3,7,15,17,21H2,1-2H3,(H,42,43,44)/b18-12-,29-13+
InChIKeyPIWDQDDNPLJSTF-QRCKZWJJSA-N
XLogP10.52
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 510.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-4-cyclohexa-1,3-dien-1-ylhepta-2,4-dienyl]-4-(4-dibenzofuran-3-ylphenyl)-4-methyl-1H-1,3,5-triazine with MolForge

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Related Compounds

N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-N'-(cyclohexa-2,4-dien-1-ylmethyl)-4-dibenzofuran-3-yl-2,3-dimethylbenzenecarboximidamide
CID 163445352
6-cyclohexa-2,4-dien-1-yl-3-phenyldibenzofuran
CID 175970496
4-cyclohexa-2,4-dien-1-yl-N-[4-(8-phenyldibenzofuran-2-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 58569514
2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine
CID 142615272
9-[2-cyclohexa-2,4-dien-1-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-1,3,6,8-tetraphenylcarbazole
CID 165020345
2-[(1R)-cyclohexa-2,4-dien-1-yl]-4-[8-(4-phenanthren-2-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,4-dihydropyrimidine
CID 135234015
3-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran
CID 67964733
2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 174259861
9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-dibenzofuran-2-ylcarbazole
CID 163775601
4-cyclohexa-2,4-dien-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,5-dien-1-yl)-N-(4-dibenzofuran-2-ylphenyl)aniline
CID 144583029
6-[10-(7-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)anthracen-9-yl]-9,16-dioxahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene
CID 163568883
N,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline
CID 167257270

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-4-cyclohexa-1,3-dien-1-ylhepta-2,4-dienyl]-4-(4-dibenzofuran-3-ylphenyl)-4-methyl-1H-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-4-cyclohexa-1,3-dien-1-ylhepta-2,4-dienyl]-4-(4-dibenzofuran-3-ylphenyl)-4-methyl-1H-1,3,5-triazine (CID 166864716) is 2-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-4-cyclohexa-1,3-dien-1-ylhepta-2,4-dienyl]-4-(4-dibenzofuran-3-ylphenyl)-4-methyl-1H-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-4-cyclohexa-1,3-dien-1-ylhepta-2,4-dienyl]-4-(4-dibenzofuran-3-ylphenyl)-4-methyl-1H-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-4-cyclohexa-1,3-dien-1-ylhepta-2,4-dienyl]-4-(4-dibenzofuran-3-ylphenyl)-4-methyl-1H-1,3,5-triazine is CC/C=C(\C=C/CC1=NC(C)(c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)N=C(C2C=CC=CC2)N1)C1=CC=CCC1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-4-cyclohexa-1,3-dien-1-ylhepta-2,4-dienyl]-4-(4-dibenzofuran-3-ylphenyl)-4-methyl-1H-1,3,5-triazine?
The InChIKey is PIWDQDDNPLJSTF-QRCKZWJJSA-N. The full InChI is InChI=1S/C41H39N3O/c1-3-13-29(30-14-6-4-7-15-30)18-12-21-39-42-40(32-16-8-5-9-17-32)44-41(2,43-39)34-25-22-31(23-26-34)33-24-27-36-35-19-10-11-20-37(35)45-38(36)28-33/h4-6,8-14,16,18-20,22-28,32H,3,7,15,17,21H2,1-2H3,(H,42,43,44)/b18-12-,29-13+.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-4-cyclohexa-1,3-dien-1-ylhepta-2,4-dienyl]-4-(4-dibenzofuran-3-ylphenyl)-4-methyl-1H-1,3,5-triazine?
2-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-4-cyclohexa-1,3-dien-1-ylhepta-2,4-dienyl]-4-(4-dibenzofuran-3-ylphenyl)-4-methyl-1H-1,3,5-triazine has a molecular weight of 589.78 g/mol, XLogP of 10.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-4-cyclohexa-1,3-dien-1-ylhepta-2,4-dienyl]-4-(4-dibenzofuran-3-ylphenyl)-4-methyl-1H-1,3,5-triazine is sourced from PubChem (CID 166864716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).