2-dibenzofuran-1-yl-4-(24,24-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaenyl)-6-(3-phenylphenyl)-1,3,5-triazine

C54H35N3O — CID 164721850

About 2-dibenzofuran-1-yl-4-(24,24-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaenyl)-6-(3-phenylphenyl)-1,3,5-triazine

2-dibenzofuran-1-yl-4-(24,24-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaenyl)-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 164721850) has the molecular formula C54H35N3O and a molecular weight of 741.89 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-(24,24-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaenyl)-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-1-yl-4-(24,24-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaenyl)-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 164721850
• Molecular Formula: C54H35N3O
• Molecular Weight: 741.89 g/mol
• Exact Mass: 741.28
• IUPAC Name: 2-dibenzofuran-1-yl-4-(24,24-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaenyl)-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2ccc3ccc4ccc5cc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7cccc8oc9ccccc9c78)n6)ccc5c4c3c21
• InChI: InChI=1S/C54H35N3O/c1-54(2)44-19-8-6-16-40(44)41-29-26-34-23-22-33-24-25-36-31-38(27-28-39(36)47(33)48(34)50(41)54)52-55-51(37-15-10-14-35(30-37)32-12-4-3-5-13-32)56-53(57-52)43-18-11-21-46-49(43)42-17-7-9-20-45(42)58-46/h3-31H,1-2H3
• InChIKey: DWPTZJVMDHISLW-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.89
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-4-(24,24-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaenyl)-6-(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-1-yl-4-(24,24-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaenyl)-6-(3-phenylphenyl)-1,3,5-triazine (CID 164721850) is 2-dibenzofuran-1-yl-4-(24,24-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaenyl)-6-(3-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-1-yl-4-(24,24-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaenyl)-6-(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-1-yl-4-(24,24-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaenyl)-6-(3-phenylphenyl)-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc3ccc4ccc5cc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7cccc8oc9ccccc9c78)n6)ccc5c4c3c21.

What is the InChIKey of 2-dibenzofuran-1-yl-4-(24,24-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaenyl)-6-(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is DWPTZJVMDHISLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3O/c1-54(2)44-19-8-6-16-40(44)41-29-26-34-23-22-33-24-25-36-31-38(27-28-39(36)47(33)48(34)50(41)54)52-55-51(37-15-10-14-35(30-37)32-12-4-3-5-13-32)56-53(57-52)43-18-11-21-46-49(43)42-17-7-9-20-45(42)58-46/h3-31H,1-2H3.

What are the key properties of 2-dibenzofuran-1-yl-4-(24,24-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaenyl)-6-(3-phenylphenyl)-1,3,5-triazine?

2-dibenzofuran-1-yl-4-(24,24-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaenyl)-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 741.89 g/mol, XLogP of 14.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-1-yl-4-(24,24-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaenyl)-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164721850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).