2-cyclohexa-2,4-dien-1-yl-4-[(8R)-8-(cyclohexen-1-yl)-8,9-dihydrodibenzofuran-4-yl]-6-(1,2-dihydrochrysen-3-yl)-1,3,5-triazine

C45H37N3O — CID 168740154

About 2-cyclohexa-2,4-dien-1-yl-4-[(8R)-8-(cyclohexen-1-yl)-8,9-dihydrodibenzofuran-4-yl]-6-(1,2-dihydrochrysen-3-yl)-1,3,5-triazine

2-cyclohexa-2,4-dien-1-yl-4-[(8R)-8-(cyclohexen-1-yl)-8,9-dihydrodibenzofuran-4-yl]-6-(1,2-dihydrochrysen-3-yl)-1,3,5-triazine (PubChem CID 168740154) has the molecular formula C45H37N3O and a molecular weight of 635.81 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-4-[(8R)-8-(cyclohexen-1-yl)-8,9-dihydrodibenzofuran-4-yl]-6-(1,2-dihydrochrysen-3-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-cyclohexa-2,4-dien-1-yl-4-[(8R)-8-(cyclohexen-1-yl)-8,9-dihydrodibenzofuran-4-yl]-6-(1,2-dihydrochrysen-3-yl)-1,3,5-triazine
• PubChem CID: 168740154
• Molecular Formula: C45H37N3O
• Molecular Weight: 635.81 g/mol
• Exact Mass: 635.29
• IUPAC Name: 2-cyclohexa-2,4-dien-1-yl-4-[(8R)-8-(cyclohexen-1-yl)-8,9-dihydrodibenzofuran-4-yl]-6-(1,2-dihydrochrysen-3-yl)-1,3,5-triazine
• SMILES: C1=CCC(c2nc(C3=Cc4c(ccc5c4ccc4ccccc45)CC3)nc(-c3cccc4c5c(oc34)C=C[C@H](C3=CCCCC3)C5)n2)C=C1
• InChI: InChI=1S/C45H37N3O/c1-3-10-28(11-4-1)32-22-25-41-40(26-32)37-16-9-17-38(42(37)49-41)45-47-43(31-13-5-2-6-14-31)46-44(48-45)33-19-18-30-21-23-35-34-15-8-7-12-29(34)20-24-36(35)39(30)27-33/h2,5-10,12-13,15-17,20-25,27,31-32H,1,3-4,11,14,18-19,26H2/t31?,32-/m0/s1
• InChIKey: OKYJCHCRPXAAMX-JYUUXGOASA-N
• XLogP: 11.36
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.81
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-[(8R)-8-(cyclohexen-1-yl)-8,9-dihydrodibenzofuran-4-yl]-6-(1,2-dihydrochrysen-3-yl)-1,3,5-triazine?

The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-[(8R)-8-(cyclohexen-1-yl)-8,9-dihydrodibenzofuran-4-yl]-6-(1,2-dihydrochrysen-3-yl)-1,3,5-triazine (CID 168740154) is 2-cyclohexa-2,4-dien-1-yl-4-[(8R)-8-(cyclohexen-1-yl)-8,9-dihydrodibenzofuran-4-yl]-6-(1,2-dihydrochrysen-3-yl)-1,3,5-triazine.

What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-4-[(8R)-8-(cyclohexen-1-yl)-8,9-dihydrodibenzofuran-4-yl]-6-(1,2-dihydrochrysen-3-yl)-1,3,5-triazine?

The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-4-[(8R)-8-(cyclohexen-1-yl)-8,9-dihydrodibenzofuran-4-yl]-6-(1,2-dihydrochrysen-3-yl)-1,3,5-triazine is C1=CCC(c2nc(C3=Cc4c(ccc5c4ccc4ccccc45)CC3)nc(-c3cccc4c5c(oc34)C=C[C@H](C3=CCCCC3)C5)n2)C=C1.

What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-4-[(8R)-8-(cyclohexen-1-yl)-8,9-dihydrodibenzofuran-4-yl]-6-(1,2-dihydrochrysen-3-yl)-1,3,5-triazine?

The InChIKey is OKYJCHCRPXAAMX-JYUUXGOASA-N. The full InChI is InChI=1S/C45H37N3O/c1-3-10-28(11-4-1)32-22-25-41-40(26-32)37-16-9-17-38(42(37)49-41)45-47-43(31-13-5-2-6-14-31)46-44(48-45)33-19-18-30-21-23-35-34-15-8-7-12-29(34)20-24-36(35)39(30)27-33/h2,5-10,12-13,15-17,20-25,27,31-32H,1,3-4,11,14,18-19,26H2/t31?,32-/m0/s1.

What are the key properties of 2-cyclohexa-2,4-dien-1-yl-4-[(8R)-8-(cyclohexen-1-yl)-8,9-dihydrodibenzofuran-4-yl]-6-(1,2-dihydrochrysen-3-yl)-1,3,5-triazine?

2-cyclohexa-2,4-dien-1-yl-4-[(8R)-8-(cyclohexen-1-yl)-8,9-dihydrodibenzofuran-4-yl]-6-(1,2-dihydrochrysen-3-yl)-1,3,5-triazine has a molecular weight of 635.81 g/mol, XLogP of 11.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-2,4-dien-1-yl-4-[(8R)-8-(cyclohexen-1-yl)-8,9-dihydrodibenzofuran-4-yl]-6-(1,2-dihydrochrysen-3-yl)-1,3,5-triazine is sourced from PubChem (CID 168740154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).