1-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-[3-[4-(2-methylhepta-1,3,5-trien-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]anthracene-9,10-dione

C52H36N6O2 — CID 123390395

IUPAC1-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-[3-[4-(2-methylhepta-1,3,5-trien-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]anthracene-9,10-dione
SMILESC=C(C)C=C(C=CC)c1nc(-c2ccccc2)nc(-c2cccc(-c3cccc4c3C(=O)c3c(cccc3-c3nc(-c5ccccc5)nc(-c5ccccc5)n3)C4=O)c2)n1
InChIInChI=1S/C52H36N6O2/c1-4-17-37(30-32(2)3)50-54-47(33-18-8-5-9-19-33)55-51(56-50)38-25-14-24-36(31-38)39-26-15-27-40-43(39)46(60)44-41(45(40)59)28-16-29-42(44)52-57-48(34-20-10-6-11-21-34)53-49(58-52)35-22-12-7-13-23-35/h4-31H,2H2,1,3H3
InChIKeyLGNHRMONTOEXGH-UHFFFAOYSA-N
MW776.90 g/mol
LogP11.37
Rot. Bonds9

About 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-[3-[4-(2-methylhepta-1,3,5-trien-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]anthracene-9,10-dione

1-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-[3-[4-(2-methylhepta-1,3,5-trien-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]anthracene-9,10-dione (PubChem CID 123390395) has the molecular formula C52H36N6O2 and a molecular weight of 776.90 g/mol. Its IUPAC name is 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-[3-[4-(2-methylhepta-1,3,5-trien-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-[3-[4-(2-methylhepta-1,3,5-trien-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]anthracene-9,10-dione
PubChem CID123390395
Molecular FormulaC52H36N6O2
Molecular Weight776.90 g/mol
Exact Mass776.29
IUPAC Name1-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-[3-[4-(2-methylhepta-1,3,5-trien-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]anthracene-9,10-dione
SMILESC=C(C)C=C(C=CC)c1nc(-c2ccccc2)nc(-c2cccc(-c3cccc4c3C(=O)c3c(cccc3-c3nc(-c5ccccc5)nc(-c5ccccc5)n3)C4=O)c2)n1
InChIInChI=1S/C52H36N6O2/c1-4-17-37(30-32(2)3)50-54-47(33-18-8-5-9-19-33)55-51(56-50)38-25-14-24-36(31-38)39-26-15-27-40-43(39)46(60)44-41(45(40)59)28-16-29-42(44)52-57-48(34-20-10-6-11-21-34)53-49(58-52)35-22-12-7-13-23-35/h4-31H,2H2,1,3H3
InChIKeyLGNHRMONTOEXGH-UHFFFAOYSA-N
XLogP11.37
TPSA111.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.90
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylidenenaphthalene-1,4-dione
CID 123891421
4-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzo[c]chromen-6-one
CID 155131059
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-[4-[6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 121257999
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
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-(6-methylnaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 143444775
2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane
CID 145257402
ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene
CID 145452849
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-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenyl-6-[3-[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 145174411
4-(6,9-diphenylcarbazol-3-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)fluoren-9-one
CID 118020092
2-[3-(8-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine
CID 156706459
2-(2,3-diphenylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052585

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-[3-[4-(2-methylhepta-1,3,5-trien-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]anthracene-9,10-dione?
The IUPAC name of 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-[3-[4-(2-methylhepta-1,3,5-trien-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]anthracene-9,10-dione (CID 123390395) is 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-[3-[4-(2-methylhepta-1,3,5-trien-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]anthracene-9,10-dione.
What is the SMILES notation for 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-[3-[4-(2-methylhepta-1,3,5-trien-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]anthracene-9,10-dione?
The canonical SMILES for 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-[3-[4-(2-methylhepta-1,3,5-trien-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]anthracene-9,10-dione is C=C(C)C=C(C=CC)c1nc(-c2ccccc2)nc(-c2cccc(-c3cccc4c3C(=O)c3c(cccc3-c3nc(-c5ccccc5)nc(-c5ccccc5)n3)C4=O)c2)n1.
What is the InChIKey of 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-[3-[4-(2-methylhepta-1,3,5-trien-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]anthracene-9,10-dione?
The InChIKey is LGNHRMONTOEXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N6O2/c1-4-17-37(30-32(2)3)50-54-47(33-18-8-5-9-19-33)55-51(56-50)38-25-14-24-36(31-38)39-26-15-27-40-43(39)46(60)44-41(45(40)59)28-16-29-42(44)52-57-48(34-20-10-6-11-21-34)53-49(58-52)35-22-12-7-13-23-35/h4-31H,2H2,1,3H3.
What are the key properties of 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-[3-[4-(2-methylhepta-1,3,5-trien-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]anthracene-9,10-dione?
1-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-[3-[4-(2-methylhepta-1,3,5-trien-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]anthracene-9,10-dione has a molecular weight of 776.90 g/mol, XLogP of 11.37, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-[3-[4-(2-methylhepta-1,3,5-trien-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]anthracene-9,10-dione is sourced from PubChem (CID 123390395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).