2-dibenzofuran-3-yl-4-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-6-phenyl-1,3,5-triazine

C48H31N3O — CID 164721515

About 2-dibenzofuran-3-yl-4-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-6-phenyl-1,3,5-triazine

2-dibenzofuran-3-yl-4-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-6-phenyl-1,3,5-triazine (PubChem CID 164721515) has the molecular formula C48H31N3O and a molecular weight of 665.80 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-4-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-6-phenyl-1,3,5-triazine
• PubChem CID: 164721515
• Molecular Formula: C48H31N3O
• Molecular Weight: 665.80 g/mol
• Exact Mass: 665.25
• IUPAC Name: 2-dibenzofuran-3-yl-4-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-6-phenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2ccc2ccc3cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)oc5ccccc56)n4)ccc3c21
• InChI: InChI=1S/C48H31N3O/c1-48(2)39-14-8-6-13-38(39)44-37-23-18-28-16-17-30-26-31(19-21-33(30)43(28)36(37)24-25-40(44)48)46-49-45(29-10-4-3-5-11-29)50-47(51-46)32-20-22-35-34-12-7-9-15-41(34)52-42(35)27-32/h3-27H,1-2H3
• InChIKey: NYTCQHKNIXMKQP-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.80
LogP ≤ 5	12.54
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-3-yl-4-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-3-yl-4-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-6-phenyl-1,3,5-triazine (CID 164721515) is 2-dibenzofuran-3-yl-4-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-3-yl-4-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-3-yl-4-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2c1ccc1c2ccc2ccc3cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)oc5ccccc56)n4)ccc3c21.

What is the InChIKey of 2-dibenzofuran-3-yl-4-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-6-phenyl-1,3,5-triazine?

The InChIKey is NYTCQHKNIXMKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3O/c1-48(2)39-14-8-6-13-38(39)44-37-23-18-28-16-17-30-26-31(19-21-33(30)43(28)36(37)24-25-40(44)48)46-49-45(29-10-4-3-5-11-29)50-47(51-46)32-20-22-35-34-12-7-9-15-41(34)52-42(35)27-32/h3-27H,1-2H3.

What are the key properties of 2-dibenzofuran-3-yl-4-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-6-phenyl-1,3,5-triazine?

2-dibenzofuran-3-yl-4-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 665.80 g/mol, XLogP of 12.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-3-yl-4-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 164721515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).