2-[5-(1,2,3,6,7,9b-hexahydrodibenzofuran-2-yl)-4-(2-cyclohexa-2,4-dien-1-ylphenyl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazine

C45H43N3O — CID 146646672

IUPAC2-[5-(1,2,3,6,7,9b-hexahydrodibenzofuran-2-yl)-4-(2-cyclohexa-2,4-dien-1-ylphenyl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazine
SMILESC1=CCC(c2nc(C3=CCCC=C3)nc(C3=CCC(c4ccccc4C4C=CC=CC4)C(C4CC=C5OC6=C(C=CCC6)C5C4)=C3)n2)C=C1
InChIInChI=1S/C45H43N3O/c1-4-14-30(15-5-1)35-20-10-11-21-36(35)37-26-24-34(29-39(37)33-25-27-42-40(28-33)38-22-12-13-23-41(38)49-42)45-47-43(31-16-6-2-7-17-31)46-44(48-45)32-18-8-3-9-19-32/h1-2,4-8,10-12,14,16,18-22,24,27,29-31,33,37,40H,3,9,13,15,17,23,25-26,28H2
InChIKeyNOKGMJRUPIUKNP-UHFFFAOYSA-N
MW641.86 g/mol
LogP10.85
Rot. Bonds6

About 2-[5-(1,2,3,6,7,9b-hexahydrodibenzofuran-2-yl)-4-(2-cyclohexa-2,4-dien-1-ylphenyl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazine

2-[5-(1,2,3,6,7,9b-hexahydrodibenzofuran-2-yl)-4-(2-cyclohexa-2,4-dien-1-ylphenyl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazine (PubChem CID 146646672) has the molecular formula C45H43N3O and a molecular weight of 641.86 g/mol. Its IUPAC name is 2-[5-(1,2,3,6,7,9b-hexahydrodibenzofuran-2-yl)-4-(2-cyclohexa-2,4-dien-1-ylphenyl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-[5-(1,2,3,6,7,9b-hexahydrodibenzofuran-2-yl)-4-(2-cyclohexa-2,4-dien-1-ylphenyl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazine
PubChem CID146646672
Molecular FormulaC45H43N3O
Molecular Weight641.86 g/mol
Exact Mass641.34
IUPAC Name2-[5-(1,2,3,6,7,9b-hexahydrodibenzofuran-2-yl)-4-(2-cyclohexa-2,4-dien-1-ylphenyl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazine
SMILESC1=CCC(c2nc(C3=CCCC=C3)nc(C3=CCC(c4ccccc4C4C=CC=CC4)C(C4CC=C5OC6=C(C=CCC6)C5C4)=C3)n2)C=C1
InChIInChI=1S/C45H43N3O/c1-4-14-30(15-5-1)35-20-10-11-21-36(35)37-26-24-34(29-39(37)33-25-27-42-40(28-33)38-22-12-13-23-41(38)49-42)45-47-43(31-16-6-2-7-17-31)46-44(48-45)32-18-8-3-9-19-32/h1-2,4-8,10-12,14,16,18-22,24,27,29-31,33,37,40H,3,9,13,15,17,23,25-26,28H2
InChIKeyNOKGMJRUPIUKNP-UHFFFAOYSA-N
XLogP10.85
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.86
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[5-(1,2,3,6,7,9b-hexahydrodibenzofuran-2-yl)-4-(2-cyclohexa-2,4-dien-1-ylphenyl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,2,3,6,7,9b-hexahydrodibenzofuran-2-yl)-4-(2-cyclohexa-2,4-dien-1-ylphenyl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazine?
The IUPAC name of 2-[5-(1,2,3,6,7,9b-hexahydrodibenzofuran-2-yl)-4-(2-cyclohexa-2,4-dien-1-ylphenyl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazine (CID 146646672) is 2-[5-(1,2,3,6,7,9b-hexahydrodibenzofuran-2-yl)-4-(2-cyclohexa-2,4-dien-1-ylphenyl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-[5-(1,2,3,6,7,9b-hexahydrodibenzofuran-2-yl)-4-(2-cyclohexa-2,4-dien-1-ylphenyl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazine?
The canonical SMILES for 2-[5-(1,2,3,6,7,9b-hexahydrodibenzofuran-2-yl)-4-(2-cyclohexa-2,4-dien-1-ylphenyl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazine is C1=CCC(c2nc(C3=CCCC=C3)nc(C3=CCC(c4ccccc4C4C=CC=CC4)C(C4CC=C5OC6=C(C=CCC6)C5C4)=C3)n2)C=C1.
What is the InChIKey of 2-[5-(1,2,3,6,7,9b-hexahydrodibenzofuran-2-yl)-4-(2-cyclohexa-2,4-dien-1-ylphenyl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazine?
The InChIKey is NOKGMJRUPIUKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N3O/c1-4-14-30(15-5-1)35-20-10-11-21-36(35)37-26-24-34(29-39(37)33-25-27-42-40(28-33)38-22-12-13-23-41(38)49-42)45-47-43(31-16-6-2-7-17-31)46-44(48-45)32-18-8-3-9-19-32/h1-2,4-8,10-12,14,16,18-22,24,27,29-31,33,37,40H,3,9,13,15,17,23,25-26,28H2.
What are the key properties of 2-[5-(1,2,3,6,7,9b-hexahydrodibenzofuran-2-yl)-4-(2-cyclohexa-2,4-dien-1-ylphenyl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazine?
2-[5-(1,2,3,6,7,9b-hexahydrodibenzofuran-2-yl)-4-(2-cyclohexa-2,4-dien-1-ylphenyl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazine has a molecular weight of 641.86 g/mol, XLogP of 10.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,2,3,6,7,9b-hexahydrodibenzofuran-2-yl)-4-(2-cyclohexa-2,4-dien-1-ylphenyl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazine is sourced from PubChem (CID 146646672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).