2-dibenzofuran-3-yl-4-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine

C48H31N3O — CID 163876510

About 2-dibenzofuran-3-yl-4-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine

2-dibenzofuran-3-yl-4-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine (PubChem CID 163876510) has the molecular formula C48H31N3O and a molecular weight of 665.80 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-4-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine
• PubChem CID: 163876510
• Molecular Formula: C48H31N3O
• Molecular Weight: 665.80 g/mol
• Exact Mass: 665.25
• IUPAC Name: 2-dibenzofuran-3-yl-4-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2c1c1ccccc1c1c2ccc2cc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccccc45)n3)ccc21
• InChI: InChI=1S/C48H31N3O/c1-48(2)39-18-10-8-17-37(39)43-38-25-20-29-26-30(21-23-32(29)42(38)35-15-6-7-16-36(35)44(43)48)46-49-45(28-12-4-3-5-13-28)50-47(51-46)31-22-24-34-33-14-9-11-19-40(33)52-41(34)27-31/h3-27H,1-2H3
• InChIKey: PPISMARFLWAYIF-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-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-3-yl-4-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine (CID 163876510) is 2-dibenzofuran-3-yl-4-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-3-yl-4-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-3-yl-4-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2c1c1ccccc1c1c2ccc2cc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccccc45)n3)ccc21.

What is the InChIKey of 2-dibenzofuran-3-yl-4-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine?

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

What are the key properties of 2-dibenzofuran-3-yl-4-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine?

2-dibenzofuran-3-yl-4-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-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-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 163876510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).