2-cyclohepta-1,6-dien-1-yl-4-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,6-dien-1-yl]phenyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine

C51H44N6 — CID 172612937

IUPAC2-cyclohepta-1,6-dien-1-yl-4-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,6-dien-1-yl]phenyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine
SMILESC=C/C=C(\C=C/C)c1nc(C2=CCCCC=C2)nc(-c2cccc(-c3cccc(C4=CCCCC=C4c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)n1
InChIInChI=1S/C51H44N6/c1-3-20-36(21-4-2)46-52-47(37-22-10-5-6-11-23-37)55-50(54-46)43-31-19-29-41(35-43)40-28-18-30-42(34-40)44-32-16-9-17-33-45(44)51-56-48(38-24-12-7-13-25-38)53-49(57-51)39-26-14-8-15-27-39/h3-4,7-8,10,12-15,18-35H,1,5-6,9,11,16-17H2,2H3/b21-4-,36-20+
InChIKeyWADBMEHUTPDKNE-PEBJIXDGSA-N
MW740.96 g/mol
LogP12.64
Rot. Bonds10

About 2-cyclohepta-1,6-dien-1-yl-4-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,6-dien-1-yl]phenyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine

2-cyclohepta-1,6-dien-1-yl-4-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,6-dien-1-yl]phenyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine (PubChem CID 172612937) has the molecular formula C51H44N6 and a molecular weight of 740.96 g/mol. Its IUPAC name is 2-cyclohepta-1,6-dien-1-yl-4-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,6-dien-1-yl]phenyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohepta-1,6-dien-1-yl-4-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,6-dien-1-yl]phenyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine
PubChem CID172612937
Molecular FormulaC51H44N6
Molecular Weight740.96 g/mol
Exact Mass740.36
IUPAC Name2-cyclohepta-1,6-dien-1-yl-4-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,6-dien-1-yl]phenyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine
SMILESC=C/C=C(\C=C/C)c1nc(C2=CCCCC=C2)nc(-c2cccc(-c3cccc(C4=CCCCC=C4c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)n1
InChIInChI=1S/C51H44N6/c1-3-20-36(21-4-2)46-52-47(37-22-10-5-6-11-23-37)55-50(54-46)43-31-19-29-41(35-43)40-28-18-30-42(34-40)44-32-16-9-17-33-45(44)51-56-48(38-24-12-7-13-25-38)53-49(57-51)39-26-14-8-15-27-39/h3-4,7-8,10,12-15,18-35H,1,5-6,9,11,16-17H2,2H3/b21-4-,36-20+
InChIKeyWADBMEHUTPDKNE-PEBJIXDGSA-N
XLogP12.64
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.96
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-cyclohepta-1,6-dien-1-yl-4-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,6-dien-1-yl]phenyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine with MolForge

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Related Compounds

2-cyclohexa-1,5-dien-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 172612946
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine
CID 139376554
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 144979795
3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-[(2Z,4E)-hepta-2,4-dien-4-yl]aniline
CID 144906503
2-[4-[1-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine
CID 146384950
2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 134447786
2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[3-(6-methyl-3-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine
CID 144734447
2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 144909896
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[2-(4-naphthalen-1-ylphenyl)propan-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146384885
2-cyclohexa-1,5-dien-1-yl-4-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 164569004
2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine
CID 144834616
4-cyclohexa-1,5-dien-1-yl-2-[4-[1-[4-(3,4-dihydronaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine
CID 146384735

Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-1,6-dien-1-yl-4-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,6-dien-1-yl]phenyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine?
The IUPAC name of 2-cyclohepta-1,6-dien-1-yl-4-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,6-dien-1-yl]phenyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine (CID 172612937) is 2-cyclohepta-1,6-dien-1-yl-4-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,6-dien-1-yl]phenyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine.
What is the SMILES notation for 2-cyclohepta-1,6-dien-1-yl-4-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,6-dien-1-yl]phenyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine?
The canonical SMILES for 2-cyclohepta-1,6-dien-1-yl-4-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,6-dien-1-yl]phenyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine is C=C/C=C(\C=C/C)c1nc(C2=CCCCC=C2)nc(-c2cccc(-c3cccc(C4=CCCCC=C4c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)n1.
What is the InChIKey of 2-cyclohepta-1,6-dien-1-yl-4-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,6-dien-1-yl]phenyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine?
The InChIKey is WADBMEHUTPDKNE-PEBJIXDGSA-N. The full InChI is InChI=1S/C51H44N6/c1-3-20-36(21-4-2)46-52-47(37-22-10-5-6-11-23-37)55-50(54-46)43-31-19-29-41(35-43)40-28-18-30-42(34-40)44-32-16-9-17-33-45(44)51-56-48(38-24-12-7-13-25-38)53-49(57-51)39-26-14-8-15-27-39/h3-4,7-8,10,12-15,18-35H,1,5-6,9,11,16-17H2,2H3/b21-4-,36-20+.
What are the key properties of 2-cyclohepta-1,6-dien-1-yl-4-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,6-dien-1-yl]phenyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine?
2-cyclohepta-1,6-dien-1-yl-4-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,6-dien-1-yl]phenyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine has a molecular weight of 740.96 g/mol, XLogP of 12.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-1,6-dien-1-yl-4-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,6-dien-1-yl]phenyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine is sourced from PubChem (CID 172612937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).