2-(7H-cyclohepta[b][1]benzofuran-9-yl)-4-[2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)cyclohepta-1,3,6-trien-1-yl]-6-dibenzofuran-4-yl-1,3,5-triazine

C48H33N3O2 — CID 170078348

IUPAC2-(7H-cyclohepta[b][1]benzofuran-9-yl)-4-[2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)cyclohepta-1,3,6-trien-1-yl]-6-dibenzofuran-4-yl-1,3,5-triazine
SMILESC1=CC=C(c2ccc(C3=C(c4nc(C5=CCC=c6oc7ccccc7c6=C5)nc(-c5cccc6c5oc5ccccc56)n4)C=CCC=C3)cc2)CC=C1
InChIInChI=1S/C48H33N3O2/c1-2-5-15-31(14-4-1)32-26-28-33(29-27-32)35-17-6-3-7-20-39(35)47-49-46(34-16-12-25-44-41(30-34)37-19-9-10-23-42(37)52-44)50-48(51-47)40-22-13-21-38-36-18-8-11-24-43(36)53-45(38)40/h1-2,4-11,13-14,16-30H,3,12,15H2
InChIKeyUXTRKIRBBAZYBO-UHFFFAOYSA-N
MW683.81 g/mol
LogP10.56
Rot. Bonds5

About 2-(7H-cyclohepta[b][1]benzofuran-9-yl)-4-[2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)cyclohepta-1,3,6-trien-1-yl]-6-dibenzofuran-4-yl-1,3,5-triazine

2-(7H-cyclohepta[b][1]benzofuran-9-yl)-4-[2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)cyclohepta-1,3,6-trien-1-yl]-6-dibenzofuran-4-yl-1,3,5-triazine (PubChem CID 170078348) has the molecular formula C48H33N3O2 and a molecular weight of 683.81 g/mol. Its IUPAC name is 2-(7H-cyclohepta[b][1]benzofuran-9-yl)-4-[2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)cyclohepta-1,3,6-trien-1-yl]-6-dibenzofuran-4-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(7H-cyclohepta[b][1]benzofuran-9-yl)-4-[2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)cyclohepta-1,3,6-trien-1-yl]-6-dibenzofuran-4-yl-1,3,5-triazine
PubChem CID170078348
Molecular FormulaC48H33N3O2
Molecular Weight683.81 g/mol
Exact Mass683.26
IUPAC Name2-(7H-cyclohepta[b][1]benzofuran-9-yl)-4-[2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)cyclohepta-1,3,6-trien-1-yl]-6-dibenzofuran-4-yl-1,3,5-triazine
SMILESC1=CC=C(c2ccc(C3=C(c4nc(C5=CCC=c6oc7ccccc7c6=C5)nc(-c5cccc6c5oc5ccccc56)n4)C=CCC=C3)cc2)CC=C1
InChIInChI=1S/C48H33N3O2/c1-2-5-15-31(14-4-1)32-26-28-33(29-27-32)35-17-6-3-7-20-39(35)47-49-46(34-16-12-25-44-41(30-34)37-19-9-10-23-42(37)52-44)50-48(51-47)40-22-13-21-38-36-18-8-11-24-43(36)53-45(38)40/h1-2,4-11,13-14,16-30H,3,12,15H2
InChIKeyUXTRKIRBBAZYBO-UHFFFAOYSA-N
XLogP10.56
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.81
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(7H-cyclohepta[b][1]benzofuran-9-yl)-4-[2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)cyclohepta-1,3,6-trien-1-yl]-6-dibenzofuran-4-yl-1,3,5-triazine with MolForge

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Related Compounds

2-cyclohepta-1,3,5-trien-1-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6H-benzo[a]azulene-10,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-6-phenyl-1,3,5-triazine
CID 144864340
2,4-di(dibenzofuran-4-yl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 163620133
2,4-di(dibenzofuran-4-yl)-6-(2,3,4-triphenylphenyl)-1,3,5-triazine
CID 167349521
2-dibenzofuran-4-yl-4-phenyl-6-[4-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-1-yl]-1,3,5-triazine
CID 155481121
2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 164942421
2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 164942555
2-chloro-4-dibenzofuran-2-yl-6-dibenzofuran-4-yl-1,3,5-triazine
CID 155758027
2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-4-yl-6-[4-[8-(4-phenylphenyl)dibenzofuran-1-yl]phenyl]-1,3,5-triazine
CID 145448035
2-dibenzofuran-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155481524
2-dibenzofuran-4-yl-4-phenyl-6-(6-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine
CID 166953249
2-dibenzofuran-4-yl-4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
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Frequently Asked Questions

What is the IUPAC name of 2-(7H-cyclohepta[b][1]benzofuran-9-yl)-4-[2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)cyclohepta-1,3,6-trien-1-yl]-6-dibenzofuran-4-yl-1,3,5-triazine?
The IUPAC name of 2-(7H-cyclohepta[b][1]benzofuran-9-yl)-4-[2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)cyclohepta-1,3,6-trien-1-yl]-6-dibenzofuran-4-yl-1,3,5-triazine (CID 170078348) is 2-(7H-cyclohepta[b][1]benzofuran-9-yl)-4-[2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)cyclohepta-1,3,6-trien-1-yl]-6-dibenzofuran-4-yl-1,3,5-triazine.
What is the SMILES notation for 2-(7H-cyclohepta[b][1]benzofuran-9-yl)-4-[2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)cyclohepta-1,3,6-trien-1-yl]-6-dibenzofuran-4-yl-1,3,5-triazine?
The canonical SMILES for 2-(7H-cyclohepta[b][1]benzofuran-9-yl)-4-[2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)cyclohepta-1,3,6-trien-1-yl]-6-dibenzofuran-4-yl-1,3,5-triazine is C1=CC=C(c2ccc(C3=C(c4nc(C5=CCC=c6oc7ccccc7c6=C5)nc(-c5cccc6c5oc5ccccc56)n4)C=CCC=C3)cc2)CC=C1.
What is the InChIKey of 2-(7H-cyclohepta[b][1]benzofuran-9-yl)-4-[2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)cyclohepta-1,3,6-trien-1-yl]-6-dibenzofuran-4-yl-1,3,5-triazine?
The InChIKey is UXTRKIRBBAZYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3O2/c1-2-5-15-31(14-4-1)32-26-28-33(29-27-32)35-17-6-3-7-20-39(35)47-49-46(34-16-12-25-44-41(30-34)37-19-9-10-23-42(37)52-44)50-48(51-47)40-22-13-21-38-36-18-8-11-24-43(36)53-45(38)40/h1-2,4-11,13-14,16-30H,3,12,15H2.
What are the key properties of 2-(7H-cyclohepta[b][1]benzofuran-9-yl)-4-[2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)cyclohepta-1,3,6-trien-1-yl]-6-dibenzofuran-4-yl-1,3,5-triazine?
2-(7H-cyclohepta[b][1]benzofuran-9-yl)-4-[2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)cyclohepta-1,3,6-trien-1-yl]-6-dibenzofuran-4-yl-1,3,5-triazine has a molecular weight of 683.81 g/mol, XLogP of 10.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-cyclohepta[b][1]benzofuran-9-yl)-4-[2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)cyclohepta-1,3,6-trien-1-yl]-6-dibenzofuran-4-yl-1,3,5-triazine is sourced from PubChem (CID 170078348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).