2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-4-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine

C50H35N3O — CID 167032790

IUPAC2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-4-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESCC1C=CC=CC1c1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc(-c4cccc5ccc6c7ccccc7oc6c45)c3)n2)cc1
InChIInChI=1S/C50H35N3O/c1-32-11-5-6-17-41(32)35-23-27-38(28-24-35)49-51-48(37-25-21-34(22-26-37)33-12-3-2-4-13-33)52-50(53-49)40-16-9-15-39(31-40)42-19-10-14-36-29-30-44-43-18-7-8-20-45(43)54-47(44)46(36)42/h2-32,41H,1H3
InChIKeyRIVALLKBXYOFAH-UHFFFAOYSA-N
MW693.85 g/mol
LogP13.10
Rot. Bonds6

About 2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-4-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine

2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-4-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 167032790) has the molecular formula C50H35N3O and a molecular weight of 693.85 g/mol. Its IUPAC name is 2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-4-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-4-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID167032790
Molecular FormulaC50H35N3O
Molecular Weight693.85 g/mol
Exact Mass693.28
IUPAC Name2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-4-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESCC1C=CC=CC1c1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc(-c4cccc5ccc6c7ccccc7oc6c45)c3)n2)cc1
InChIInChI=1S/C50H35N3O/c1-32-11-5-6-17-41(32)35-23-27-38(28-24-35)49-51-48(37-25-21-34(22-26-37)33-12-3-2-4-13-33)52-50(53-49)40-16-9-15-39(31-40)42-19-10-14-36-29-30-44-43-18-7-8-20-45(43)54-47(44)46(36)42/h2-32,41H,1H3
InChIKeyRIVALLKBXYOFAH-UHFFFAOYSA-N
XLogP13.10
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.85
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-4-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-naphtho[1,2-b][1]benzofuran-1-yl-4-(9-phenyldibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 163623403
2-[4-(3,5-diphenylphenyl)phenyl]-4-naphtho[1,2-b][1]benzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 154948000
1-chloronaphtho[1,2-b][1]benzofuran;2-(3-methylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 161145505
2-dibenzofuran-4-yl-4-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 163803934
2,4-di(dibenzofuran-4-yl)-6-(3-phenanthren-4-ylphenyl)-1,3,5-triazine
CID 169278664
2,4-bis(3-dibenzofuran-1-ylphenyl)-6-phenyl-1,3,5-triazine;2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenyl-1,3,5-triazine;2,4-di(dibenzofuran-1-yl)-6-dibenzofuran-4-yl-1,3,5-triazine
CID 165081213
4-(4-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-2-(4-phenylphenyl)quinazoline
CID 155326547
2-dibenzofuran-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155481524
2-[4-(6-naphtho[1,2-b][1]benzofuran-1-yldibenzofuran-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 169048923
2-dibenzofuran-4-yl-4-(3-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 155481453
2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952829
2-dibenzofuran-4-yl-4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 139441678

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-4-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-4-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 167032790) is 2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-4-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-4-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-4-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is CC1C=CC=CC1c1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc(-c4cccc5ccc6c7ccccc7oc6c45)c3)n2)cc1.
What is the InChIKey of 2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-4-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is RIVALLKBXYOFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3O/c1-32-11-5-6-17-41(32)35-23-27-38(28-24-35)49-51-48(37-25-21-34(22-26-37)33-12-3-2-4-13-33)52-50(53-49)40-16-9-15-39(31-40)42-19-10-14-36-29-30-44-43-18-7-8-20-45(43)54-47(44)46(36)42/h2-32,41H,1H3.
What are the key properties of 2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-4-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-4-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 693.85 g/mol, XLogP of 13.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-4-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167032790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).