2-cyclohexa-1,5-dien-1-yl-4-[2-[(2Z,4E)-5-cyclohexa-1,5-dien-1-ylhepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine

C50H39N3O — CID 170127318

IUPAC2-cyclohexa-1,5-dien-1-yl-4-[2-[(2Z,4E)-5-cyclohexa-1,5-dien-1-ylhepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
SMILESC=C/C(=C\C=C/Cc1ccc2oc3ccccc3c2c1-c1nc(C2=CCCC=C2)nc(-c2ccc(-c3ccccc3)c3ccccc23)n1)C1=CCCC=C1
InChIInChI=1S/C50H39N3O/c1-2-34(35-19-6-3-7-20-35)18-12-13-23-37-30-33-45-47(43-28-16-17-29-44(43)54-45)46(37)50-52-48(38-24-10-5-11-25-38)51-49(53-50)42-32-31-39(36-21-8-4-9-22-36)40-26-14-15-27-41(40)42/h2,4,6,8-10,12-22,24-33H,1,3,5,7,11,23H2/b13-12-,34-18+
InChIKeyFBCVEBXJFPEUQX-QWNYUTFPSA-N
MW697.88 g/mol
LogP13.15
Rot. Bonds9

About 2-cyclohexa-1,5-dien-1-yl-4-[2-[(2Z,4E)-5-cyclohexa-1,5-dien-1-ylhepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine

2-cyclohexa-1,5-dien-1-yl-4-[2-[(2Z,4E)-5-cyclohexa-1,5-dien-1-ylhepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine (PubChem CID 170127318) has the molecular formula C50H39N3O and a molecular weight of 697.88 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-4-[2-[(2Z,4E)-5-cyclohexa-1,5-dien-1-ylhepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-4-[2-[(2Z,4E)-5-cyclohexa-1,5-dien-1-ylhepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
PubChem CID170127318
Molecular FormulaC50H39N3O
Molecular Weight697.88 g/mol
Exact Mass697.31
IUPAC Name2-cyclohexa-1,5-dien-1-yl-4-[2-[(2Z,4E)-5-cyclohexa-1,5-dien-1-ylhepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
SMILESC=C/C(=C\C=C/Cc1ccc2oc3ccccc3c2c1-c1nc(C2=CCCC=C2)nc(-c2ccc(-c3ccccc3)c3ccccc23)n1)C1=CCCC=C1
InChIInChI=1S/C50H39N3O/c1-2-34(35-19-6-3-7-20-35)18-12-13-23-37-30-33-45-47(43-28-16-17-29-44(43)54-45)46(37)50-52-48(38-24-10-5-11-25-38)51-49(53-50)42-32-31-39(36-21-8-4-9-22-36)40-26-14-15-27-41(40)42/h2,4,6,8-10,12-22,24-33H,1,3,5,7,11,23H2/b13-12-,34-18+
InChIKeyFBCVEBXJFPEUQX-QWNYUTFPSA-N
XLogP13.15
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.88
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-cyclohexa-1,5-dien-1-yl-4-[2-[(2Z,4E)-5-cyclohexa-1,5-dien-1-ylhepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzofuran-4-yl-4-[2-[(2Z,4Z)-hepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 170231318
2-cyclohexa-1,5-dien-1-yl-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]naphthalen-1-yl]-6-[7-[(1E,3E,5E,7Z,9Z)-4-[(Z)-prop-1-enyl]undeca-1,3,5,7,9-pentaenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 170243830
2-cyclohexa-1,5-dien-1-yl-4-naphthalen-2-yl-6-[4-(4-phenyldibenzofuran-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 170145591
2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 167183007
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-naphthalen-2-yl-6-(2-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 170006850
2-cyclohexa-1,5-dien-1-yl-4-[4-(7-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 167184344
2,4-diphenyl-6-(2-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 166742294
2-[2-[(Z)-3-(2-ethenyl-1-benzofuran-3-yl)prop-2-enyl]dibenzofuran-1-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 170245015
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-(4-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazine
CID 163801558
2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-phenyl-5-(3-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 134199069
2-(2-cyclohexa-1,5-dien-1-yldibenzofuran-1-yl)-4-(8,9-didehydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 167008330

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-[2-[(2Z,4E)-5-cyclohexa-1,5-dien-1-ylhepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-[2-[(2Z,4E)-5-cyclohexa-1,5-dien-1-ylhepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine (CID 170127318) is 2-cyclohexa-1,5-dien-1-yl-4-[2-[(2Z,4E)-5-cyclohexa-1,5-dien-1-ylhepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-4-[2-[(2Z,4E)-5-cyclohexa-1,5-dien-1-ylhepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-4-[2-[(2Z,4E)-5-cyclohexa-1,5-dien-1-ylhepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine is C=C/C(=C\C=C/Cc1ccc2oc3ccccc3c2c1-c1nc(C2=CCCC=C2)nc(-c2ccc(-c3ccccc3)c3ccccc23)n1)C1=CCCC=C1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-4-[2-[(2Z,4E)-5-cyclohexa-1,5-dien-1-ylhepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine?
The InChIKey is FBCVEBXJFPEUQX-QWNYUTFPSA-N. The full InChI is InChI=1S/C50H39N3O/c1-2-34(35-19-6-3-7-20-35)18-12-13-23-37-30-33-45-47(43-28-16-17-29-44(43)54-45)46(37)50-52-48(38-24-10-5-11-25-38)51-49(53-50)42-32-31-39(36-21-8-4-9-22-36)40-26-14-15-27-41(40)42/h2,4,6,8-10,12-22,24-33H,1,3,5,7,11,23H2/b13-12-,34-18+.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-4-[2-[(2Z,4E)-5-cyclohexa-1,5-dien-1-ylhepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine?
2-cyclohexa-1,5-dien-1-yl-4-[2-[(2Z,4E)-5-cyclohexa-1,5-dien-1-ylhepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine has a molecular weight of 697.88 g/mol, XLogP of 13.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-4-[2-[(2Z,4E)-5-cyclohexa-1,5-dien-1-ylhepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine is sourced from PubChem (CID 170127318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).