2-(8-bromodibenzofuran-4-yl)-4-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine

C40H28BrN3O — CID 155009924

IUPAC2-(8-bromodibenzofuran-4-yl)-4-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
SMILESCC1C=CC(c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5c4oc4ccc(Br)cc45)n3)c2)=CC1
InChIInChI=1S/C40H28BrN3O/c1-25-16-18-27(19-17-25)29-11-6-13-31(23-29)39-42-38(30-12-5-10-28(22-30)26-8-3-2-4-9-26)43-40(44-39)34-15-7-14-33-35-24-32(41)20-21-36(35)45-37(33)34/h2-16,18-25H,17H2,1H3
InChIKeyNCZIXXODCDDOAH-UHFFFAOYSA-N
MW646.59 g/mol
LogP11.18
Rot. Bonds5

About 2-(8-bromodibenzofuran-4-yl)-4-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine

2-(8-bromodibenzofuran-4-yl)-4-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 155009924) has the molecular formula C40H28BrN3O and a molecular weight of 646.59 g/mol. Its IUPAC name is 2-(8-bromodibenzofuran-4-yl)-4-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(8-bromodibenzofuran-4-yl)-4-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
PubChem CID155009924
Molecular FormulaC40H28BrN3O
Molecular Weight646.59 g/mol
Exact Mass645.14
IUPAC Name2-(8-bromodibenzofuran-4-yl)-4-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
SMILESCC1C=CC(c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5c4oc4ccc(Br)cc45)n3)c2)=CC1
InChIInChI=1S/C40H28BrN3O/c1-25-16-18-27(19-17-25)29-11-6-13-31(23-29)39-42-38(30-12-5-10-28(22-30)26-8-3-2-4-9-26)43-40(44-39)34-15-7-14-33-35-24-32(41)20-21-36(35)45-37(33)34/h2-16,18-25H,17H2,1H3
InChIKeyNCZIXXODCDDOAH-UHFFFAOYSA-N
XLogP11.18
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.59
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-4-[6-(4-phenylphenyl)dibenzofuran-2-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164797229
2,4-diphenyl-6-[3-[8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 118651034
2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 164723679
2,4-diphenyl-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine
CID 166952873
2-phenyl-4-[4-(8-phenyldibenzofuran-4-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850254
2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-phenylnaphthalen-1-yl)-6-[7-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 167008360
2-dibenzofuran-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155481524
2,4-bis(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine;2,4-bis(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine;2,4-bis(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine;2-(6-phenyldibenzofuran-1-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164999479
2-[3-[4-(3-bromophenyl)phenyl]phenyl]-4-dibenzofuran-1-yl-6-dibenzofuran-4-yl-1,3,5-triazine
CID 155757994
2-dibenzofuran-1-yl-4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-yl-3-phenylphenyl)-1,3,5-triazine
CID 170129891
2-dibenzofuran-4-yl-4-phenyl-6-[8-[4-(3-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 134199121
2-(8-phenyldibenzofuran-2-yl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 171414823

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromodibenzofuran-4-yl)-4-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(8-bromodibenzofuran-4-yl)-4-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine (CID 155009924) is 2-(8-bromodibenzofuran-4-yl)-4-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(8-bromodibenzofuran-4-yl)-4-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(8-bromodibenzofuran-4-yl)-4-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine is CC1C=CC(c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5c4oc4ccc(Br)cc45)n3)c2)=CC1.
What is the InChIKey of 2-(8-bromodibenzofuran-4-yl)-4-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is NCZIXXODCDDOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28BrN3O/c1-25-16-18-27(19-17-25)29-11-6-13-31(23-29)39-42-38(30-12-5-10-28(22-30)26-8-3-2-4-9-26)43-40(44-39)34-15-7-14-33-35-24-32(41)20-21-36(35)45-37(33)34/h2-16,18-25H,17H2,1H3.
What are the key properties of 2-(8-bromodibenzofuran-4-yl)-4-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine?
2-(8-bromodibenzofuran-4-yl)-4-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 646.59 g/mol, XLogP of 11.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromodibenzofuran-4-yl)-4-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 155009924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).